2017

Antagonists of the miRNA-argonaute 2 protein complex: anti-miR-AGOs

M. F. Schmidt, O. Korb, C. Abell, Drug Target miRNA: Methods and Protocols, 2017, 1517 239-249, DOI: 10.1007/978-1-4939-6563-2_17

Aqua­chlorido­(2-{[6-(di­methyl­amino)­pyrimidin-4-yl]sulfan­yl}pyrimidine-4,6-di­amine)­copper(II) chloride hydrate

T.E. Moyaert, C. Paul, W. Chen, A.A. Sarjeant, L.N. Dawe, Acta Crystallogr. ,Sect. E:Cryst. Commun., 2017, 73 1534-1538, DOI: 10.1107/S205698901701338X

Interaction of iron(III)-5,10,15,20-tetrakis (4-sulfonatophenyl) porphyrin with chloroquine, quinine and quinidine

D. D. Bibelayi, P. I. Kilunga, A. S. Lundemba, M. K. Bokolo, P. T. Mpiana, P. V. Tsalu, J. Pradon, C. R. Groom, C. W. Kadima, L. Van Meervelt, Z. G. Yav, Cryst. Struct. Theory Appl., 2017, 6 25-38, DOI: 10.4236/csta.2017.63003

Use of crystal structure informatics for defining the conformational space needed for predicting crystal structures of pharmaceutical molecules

L. Iuzzolino, A. M. Reilly, P. McCabe, S. L. Price, J. Chem. Theory Comput., 2017, 13 5163-5171, DOI: 10.1021/acs.jctc.7b00623

Improved crystal structure solution from powder diffraction data by the use of conformational information

E. A. Kabova, J. C. Cole, O. Korb, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1421-1427, DOI: 10.1107/S1600576717012596

Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

E. A. Kabova, J. C. Cole, O. Korb, M. Lopez-Ibanez, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1411-1420, DOI: 10.1107/S1600576717012602

Crystallography and Databases

I. J. Bruno, S. Graziulis, J. R. Helliwell, S. N. Kabekkodu, B. McMahon, J. Westbrook, Data Science Journal, 2017, 16 38, DOI: 10.5334/dsj-2017-038

Near/far-side angular decompositions of Legendre polynomials using the amplitude-phase method

K.-E. Thylwe, P. McCabe, J. Math. Chem., 2017, 55 1638-1648, DOI: 10.1007/s10910-017-0752-x

Mining the Cambridge Structural Database for Matched Molecular Crystal Structures: A Systematic Exploration of Isostructurality

I. Giangreco, J. C. Cole, E. Thomas, Cryst. Growth Des., 2017, 17 3192-3203, DOI: 10.1021/acs.cgd.7b00155

The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive no

R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2017, 73 474-488, DOI: 10.1107/S2052520617005923

From Experiments to Knowledge

I. J. Bruno, Chemistry International, 2017, 39 41-41, DOI: 10.1515/ci-2017-0311

Connecting Chemistry with Global Challenges through Data Standards

I. J. Bruno, J. G. Frey, Chemistry International, 2017, 39 5-8, DOI: 10.1515/ci-2017-0303

The Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present and Future

P. Z. Moghadam, A. Li, S. B. Wiggin, A. Tao, A. G. P. Maloney, P. A. Wood, S. C. Ward, D. Fairen-Jimenez, Chem. Mater., 2017, 29 2618-2625, DOI: 10.1021/acs.chemmater.7b00441

Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography

H. Zheng, K. M. Langner, G. P. Shields, J. Hou, M. Kowiel, F. H. Allen, G. Murshudov, W. Minor, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 316-325, DOI: 10.1107/S2059798317000584

The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery

C. R. Groom, J. C. Cole, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 240-245, DOI: 10.1107/S2059798317000675

Using more than 801,296 small-molecule crystal structures to aid in protein structure refinement and analysis

J. C. Cole, I. Giangreco, C. R. Groom, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 234-239, DOI: 10.1107/S2059798316014352

Arpeggio: A web server for calculating and visualising interatomic interactions in protein structures

H. C. Jubb, A. P. Higueruelo, B. Ochoa-Montano, W. R. Pitt, D. B. Ascher, T. L. Blundell, J. Mol. Biol., 2017, 429 365-371, DOI: 10.1016/j.jmb.2016.12.004

Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)

R. Skyner, J. Mitchell, C. R. Groom, CrystEngComm, 2017, 19 641-652, DOI: 10.1039/C6CE02119K

First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure

J. Hoja, A. M. Reilly, A. Tkatchenko, WIREs Comput. Mol. Sci., 2017, 7 e1294, DOI: 10.1002/wcms.1294

The next dimension of structural science communication: simple 3D printing directly from a crystal structure

P. A. Wood, A. A. Sarjeant, I. J. Bruno, C. F. Macrae, H. E. Maynard-Casely, M. Towler, CrystEngComm, 2017, 19 690-698, DOI: 10.1039/C6CE02412B

2016

Capturing neon – the first experimental structure of neon trapped within a metal–organic environment

Peter A. Wood, Amy A. Sarjeant, Andrey A. Yakovenko, Suzanna C. Ward, Colin R. Groom, Chem. Commun., 2016, 52 10048-10051, DOI: 10.1039/C6CC04808K

Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods

A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg et al., Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 439-459, DOI: 10.1107/S2052520616007447

Generation of crystal structures using known crystal structures as analogues

J. C. Cole, C. R. Groom, M. G. Read, I. Giangreco, P. McCabe, A. M. Reilly, G. P. Shields, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 530-541, DOI: 10.1107/S2052520616006533

Protein-ligand informatics force field (PLIff): Toward a fully knowledge driven "force field" for biomolecular interactions

M. L. Verdonk, R. F. Ludlow, I. Giangreco, P. C. Rathi, J. Med. Chem., 2016, 59 6891-6902, DOI: 10.1021/acs.jmedchem.6b00716

It isn’t, it is: The C-H…X (X = O, N, F, Cl) interaction really is significant in crystal packing

R. Taylor, Cryst. Growth Des., 2016, 16 4165-4168, DOI: 10.1021/acs.cgd.6b00736

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

D. Bibelayi, A. Lundemba, F. H. Allen, P. T. A. Galek, J. Pradon, A. Reilly, C. Groom, Z. Yav, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 317-325, DOI: 10.1107/S2052520616003644

Defining the scholarly commons - reimagining research communication. Report of Force11 SCWG Workshop, Madrid, Spain, February 25-27, 2016

B. Kramer, J. Bosman, M. Ignac, C. Kral, T. Kalleinen, P. Koskinen, I. Bruno, A. Buckland, S. Callaghan, R. Champieux, C. Chapman, S. Hagstrom, M. Martone, F. Murphy, D. P. O'Donnell, Research Ideas and Outcomes 2, 2016, e9340, DOI: 10.3897/rio.2.e9340

Identifying interactions that determine fragment binding at protein hotspots

C. J. Radoux, T. S. G. Olsson, W. R. Pitt, C. R. Groom, T. L. Blundell, J. Med. Chem., 2016, 59 4314-4325, DOI: 10.1021/acs.jmedchem.5b01980

Interactive and versatile navigation of structural databases

O. Korb, B. Kuhn, J. Hert, N. Taylor, J. Cole, C. Groom, M. Stahl, J. Med. Chem., 2016, 59 4257-4266, DOI: 10.1021/acs.jmedchem.5b01756

Navigating the solid form landscape with structural informatics

P. T. A. Galek, E. Pidcock, P. A. Wood, N. Feeder, F. H. Allen, Computational Approaches in Pharmaceutical Solid State Chemistry, 2016, 15-35, DOI: 10.1002/9781118700686.ch2

Molecular interactions in crystal structures with Z’ > 1

R. Taylor, J. C. Cole, C. R. Groom, Cryst. Growth Des., 2016, 16 2988-3001, DOI: 10.1021/acs.cgd.6b00355

Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks

A. G. P. Maloney, P. A. Wood, S. Parsons, CrystEngComm, 2016, 18 3273-3281, DOI: 10.1039/C6CE00555A

Knowledge-based optimization of molecular geometries using crystal structures

J. C. Cole, C. R. Groom, O. Korb, P. McCabe, G. Shields, J. Chem. Inf. Model., 2016, 56 652-661, DOI: 10.1021/acs.jcim.5b00712

Outcome of the first wwPDB/CCDC/D3R ligand validation workshop

Paul D. Adams, Kathleen Aertgeerts, Cary Bauer, Jeffrey A. Bell, Helen M. Berman, Talapady N. Bhat, Jeff M. Blaney, Evan Bolton, Gerard Bricogne, David Brown, Stephen K. Burley, David A. Case, Kirk L. Clark, Tom Darden, Paul Emsley, Victoria A. Feher, Zukang Feng, Colin R. Groom, Seth F. Harris, Jorg Hendle, Thomas Holder, Andrzej Joachimiak, Gerard J. Kleywegt, Tobias Krojer, Joseph Marcotrigiano, Alan E. Mark, John L. Markley, Matthew Miller, Wladek Minor, Gaetano T. Montelione, Garib Murshudov, Atsushi Nakagawa, Haruki Nakamura, Anthony Nicholls, Marc Nicklaus, Robert T. Nolte, Anil K. Padyana, Catherine E. Peishoff, Susan Pieniazek, Randy J. Read, Chenghua Shao, Steven Sheriff, Oliver Smart, Stephen Soisson, John Spurlino, Terry Stouch, Radka Svobodova, Wolfram Tempel, Thomas C. Terwilliger, Dale Tronrud, Structure (Cambridge,MA,U. S. ), 2016, 24 502-508, DOI: 10.1016/j.str.2016.02.017

The Cambridge Structural Database

C. R. Groom, I. J. Bruno, M. P. Lightfoot, S. C. Ward, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 171-179, DOI: 10.1107/S2052520616003954

Impact of mixed solvent on co-crystal solubility, ternary phase diagram, and crystallization scale up

T. Munshi, B. Redha, N. Feeder, P. Meenan, N. Blagden, Cryst. Growth Des., 2016, 16 1817-1823, DOI: 10.1021/acs.cgd.5b00908

H-bond competition experiments in solution and the solid state

J. McKenzie, N. Feeder, C. A. Hunter, CrystEngComm, 2016, 18 394-397, DOI: 10.1039/C5CE02223A

2015

Intermolecular interaction energies in transition metal coordination compounds

A. G. P. Maloney, P. A. Wood, S. Parsons, CrystEngComm, 2015, 17 9300-9310, DOI: 10.1039/C5CE01522G

CDASH: a cloud-enabled program for structure solution from powder diffraction data

M. J. Spillman, K. Shankland, A. C. Williams, J. C. Cole, J. Appl. Crystallogr., 2015, 48 2033-2039, DOI: 10.1107/S160057671502049X

On calculations of Legendre functions and associated Legendre functions of the first kind of complex degree

K.-E. Thylwe, P. McCabe, Commun. Theor. Phys., 2015, 64 9-12, DOI: 10.1088/0253-6102/64/1/9

The integration of solid-form informatics into solid-form selection

N. Feeder, E. Pidcock, A. M. Reilly, G. Sadiq, C. L. Doherty, K. R. Back, P. Meenan, R. Docherty, J. Pharm. Pharmacol., 2015, 67 857-868, DOI: 10.1111/jphp.12394

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

A. M. Reilly, A. Tkatchenko, Chemical Science, 2015, 6 3289-3301, DOI: 10.1039/C5SC00410A

Quantifying the symmetry preferences of intermolecular interactions in organic crystal structures

R. Taylor, F. H. Allen, J. C. Cole, CrystEngComm, 2015, 17 2651-2666, DOI: 10.1039/C5CE00035A

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

O. G. Uzoh, P. T. A. Galek, S. L. Price , Phys. Chem. Chem. Phys. (PCCP), 2015, 17 7936-7948, DOI: 10.1039/C4CP05525J

Small Molecule Crystal Structures in Drug Discovery

C. R. Groom, NATO Science for Peace and Security Series A: Chemistry and Biology, 2015, 107-114, DOI: 10.1007/978-94-017-9719-1_9

A review of methods for the calculation of solution free energies and the modelling of systems in solution

R. Skyner, J. McDonagh, C. R Groom, T. van Mourik, J. Mitchell , Phys. Chem. Chem. Phys. (PCCP), 2015, 17 6174-6191, DOI: 10.1039/C5CP00288E

Data to knowledge: how to get meaning from your result

H. M. Berman, M. J. Gabanyi, C. R. Groom, J. E. Johnson, G. N. Murshudov, R. A. Nicholls, V. Reddy, T. Schwede, M. D. Zimmerman, J. Westbrook, W.Minor , IUCrJ, 2015, 2 45-58, DOI: 10.1107/S2052252514023306

2014

Frank H. Allen (1944-2014) obituary

R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 2014, B70 1035-1036, DOI: 10.1107/S2052520614026201

Utilizing Organic & Organometallic Structural Data in Powder Diffraction

J. C. Cole, E. Kabova, K. S. Shankland, Powder Diffr., 2014, 29 S19-S30, DOI: 10.1017/S0885715614000827

Assessment of a Cambridge Structural Database-driven overlay program

I. Giangreco, T. S. G. Olsson, J. C. Cole, M. J. Packer, J. Chem. Inf. Model., 2014, 54 3091-3098, DOI: 10.1021/ci500509y

Partial-wave analysis of particular peaks in total scattering cross sections caused by a single partial wave

K.-E. Thylwe, P. McCabe, Eur. Phys. J. D Atom. Opt. Plas. Phys., 2014, 68 323, DOI: 10.1140/epjd/e2014-50409-7

A crystallographic perspective on sharing data and knowledge

I. J. Bruno, C. R. Groom, J. Comput. -Aided Mol. Des., 2014, 28 1015-1022, DOI: 10.1007/s10822-014-9780-9

The cloud and other new computational methods to improve molecular modelling

O. Korb, P. W. Finn, G. Jones, Exp. Opin. Drug Discov., 2014, 9 1121-1131, DOI: 10.1517/17460441.2014.941800

Knowledge-based libraries for predicting the geometric preferences of druglike molecules

R. Taylor, J. Cole, O. Korb, P. McCabe, J. Chem. Inf. Model., 2014, 54 2500-2514, DOI: 10.1021/ci500358p

Arthur Lindo Patterson, his function and element preferences in early crystal structures

C. H. Schwalbe, Cryst. Rev., 2014, 20 295-306, DOI: 10.1080/0889311X.2014.943202

Sixth blind test of organic crystal-structure prediction methods

C. R. Groom, A. M. Reilly, Acta Crystallogr. ,Sect. B:Struct. Sci., 2014, B70 776-777, DOI: 10.1107/S2052520614015923

Which intermolecular interactions have a significant influence on crystal packing?

R. Taylor, CrystEngComm, 2014, 16 6852-6865, DOI: 10.1039/C4CE00452C

Knowledge-based approaches to co-crystal design

P. A. Wood, N. Feeder, M. Furlow, P. T. A. Galek, C. R. Groom, E. Pidcock, CrystEngComm, 2014, 16 5839-5848, DOI: 10.1039/C4CE00316K

A theoretical study of spin-angular behaviors of potential scattering resonances

K.-E. Thylwe, P. McCabe, Phys. Scr., 2014, 89 085401, DOI: 10.1088/0031-8949/89/8/085401

Kernel density estimation applied to bond length, bond angle and torsion angle distributions

P. McCabe, O. Korb, J. C. Cole, J. Chem. Inf. Model., 2014, 54 1284-1288, DOI: 10.1021/ci500156d

Competition between hydrogen bonding and dispersion interactions in the crystal structures of the primary amines

Andrew G. P. Maloney, Peter A. Wood, Simon Parsons, CrystEngComm, 2014, 16 3867-3882, DOI: 10.1039/C3CE42639D

Hydrogen bond co-ordination in organic crystal structures: statistics, predictions and applications

P. T. A. Galek, J. A. Chisholm, E. Pidcock, P. A. Wood, Acta Crystallogr. ,Sect. B:Struct. Sci., 2014, B70 91-105, DOI: 10.1107/S2052520613033003

The Cambridge Structural Database in Retrospect and Prospect

C. R. Groom, F. H. Allen, Angew. Chem. ,Int. Ed., 2014, 53 662-671, DOI: 10.1002/anie.201306438

Lars Vegard: key communicator and pioneer crystallographer

C. H. Schwalbe, Cryst. Rev., 2014, 20 9-24, DOI: 10.1080/0889311X.2013.838674

2013

The Cambridge Structural Database (CSD)

C. R. Groom, F. H. Allen, S. Henderson, Ref. Mod. Chem. ,Molec. Sci. Chem. Eng., 2013, , DOI: 10.1016/B978-0-12-409547-2.02529-4

Design, Synthesis, and Biological Evaluation of an Allosteric Inhibitor of HSET that Targets Cancer Cells with Supernumerary Centrosomes

C. A. Watts, F. M. Richards, A. Bender, P. J. Bond, O. Korb, O. Kern, M. Riddick, P. Owen, R. M. Myers, J. Raff, F. Gergely, D. I. Jodrell, S. V. Ley, Chem. Biol., 2013, 20 1399-1410, DOI: 10.1016/j.chembiol.2013.09.012

MicroRNA-specific Argonaute 2 protein inhibitors

M. Schmidt, O. Korb, C. Abell, ACS Chem. Biol., 2013, 8 2122-2126, DOI: 10.1021/cb400246k

Hydrogen bond landscapes, geometry and energetics of squaric acid and its mono- and di-anions: a Cambridge Structural Database, IsoStar and computational study

F. H. Allen, A. J. Cruz-Cabeza, P. A. Wood, D. A. Bardwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2013, B69 514-523, DOI: 10.1107/S2052519213020277

The role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study

F. H. Allen, P. A. Wood, P. T. A. Galek, Acta Crystallogr. ,Sect. B:Struct. Sci., 2013, B69 379-388, DOI: 10.1107/S2052519213015078

The versatile role of the ethynyl group in crystal packing: an interaction propensity study

F. H. Allen, P. A. Wood, P. T. A. Galek, Acta Crystallogr. ,Sect. B:Struct. Sci., 2013, B69 281-287, DOI: 10.1107/S2052519213008208

Application of hydrogen bond propensity calculations to an indomethacin-nicotinamide (1:1) co-crystal

Mridul Majumder,Graham Buckton,Clare F. Rawlinson-Malone,Adrian C. Williams,Mark J. Spillman,Elna Pidcock,Kenneth Shankland, CrystEngComm, 2013, 15 4041, DOI: 10.1039/c3ce40367j

Bohr-Sommerfeld quantization condition for Dirac states derived from an Ermakov-type invariant

K.-E. Thylwe, P. McCabe, J. Math. Phys., 2013, 54 052301, DOI: 10.1063/1.4803030

Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules

A.Delori,P.T.A.Galek,E.Pidcock,M.Patni,W.Jones, CrystEngComm, 2013, 15 2916-2928, DOI: 10.1039/C3CE26765B

Sub-pocket Analysis Method for Fragment-Based Drug Discovery

T. Kalliokoski, T. S. G. Olsson, A. Vulpetti, J. Chem. Inf. Model., 2013, 53 131-141, DOI: 10.1021/ci300523r

Discovery of Schaeffer’s acid analogues as new lead structures of Mycobacterium tuberculosis type II dehydroquinase using a rational drug design approach

M. F. Schmidt, O. Korb, N. I. Howard, M. V. B. Dias, T. L. Blundell, ChemMedChem, 2013, 8 54-58, DOI: 10.1002/cmdc.201200508

Evaluation of molecular crystal structures using Full Interaction Maps

P. A. Wood, T. S. G. Olsson, J. C. Cole, S. J. Cottrell, N. Feeder, P. T. A. Galek, C. R. Groom, E. Pidcock, CrystEngComm, 2013, 15 65-72, DOI: 10.1039/C2CE25849H

2012

Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics

M. Linder, A. J. Johansson, T. S. G. Olsson, J. Liebeschuetz, T. Brinck, J. Comput. -Aided Mol. Des., 2012, 26 1079-1095, DOI: 10.1007/s10822-012-9601-y

Up the garden path: a Chemical Trail through the Cambridge University Botanic Garden

G. M. Battle, G. O. Kyd, C. R. Groom, F. H. Allen, J. Day, T. Upson, J. Chem. Ed., 2012, 89 1390-1394, DOI: 10.1021/ed300065s

Systematic conformational bias in small-molecule crystal structures is rare and explicable

A. J. Cruz-Cabeza, F. H. Allen, J. W. Liebeschuetz, CrystEngComm, 2012, 14 6797-6811, DOI: 10.1039/C2CE25585E

On the Trail of Chemistry in the Garden

G. O. Kyd, Herbs, 2012, 37 19-21

Acid–base crystalline complexes and the pKa rule

A. J. Cruz-Cabeza, CrystEngComm, 2012, 14 6362-6365, DOI: 10.1039/C2CE26055G

Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test

J. W. Liebeschuetz, J. C. Cole, O. Korb, J. Comput. -Aided Mol. Des., 2012, 26 737-748, DOI: 10.1007/s10822-012-9551-4

Mining the Cambridge Structural Database for Bioisosteres

C. R. Groom, T. S. G. Olsson, J. W. Liebeschuetz, D. A. Bardwell, I. J. Bruno, F. H. Allen, Bioisosteres in Med. Chem., 2012, 75-101, DOI: 10.1002/9783527654307.ch5

June Sutor and the C-H...O hydrogen bonding controversy

C. Schwalbe, Cryst. Rev., 2012, 18 189-204, DOI: 10.1080/0889311X.2012.674945

Oxidation State and Symmetry of Magnesia-Supported Pd13Ox Nanocatalysts Influence Activation Barriers of CO Oxidation

M. Moseler, M. Walter, B. Yoon, U. Landman, V. Habibpour, C. Harding, S. Kunz, U. Heiz, J. Am. Chem. Soc., 2012, 134 7690-7699, DOI: 10.1021/ja211121m

Observed and Predicted Hydrogen Bond Motifs in Crystal Structures of Hydantoins, Dihydrouracils and Uracils

A. J. Cruz-Cabeza, C. Schwalbe, New J. Chem., 2012, 36 1347-1354, DOI: 10.1039/C2NJ21060F

Quantifying homo and heteromolecular hydrogen bonds as a guide for adduct formation

A.Delori, P.T.A.Galek, E.Pidcock, W.Jones, Chem. -Eur. J., 2012, 18 6835-6846, DOI: 10.1002/chem.201103129

Potential and Limitations of Ensemble Docking

O. Korb, T. S. G. Olsson, S. Bowden, R. J. Hall, M. L. Verdonk, J. W. Liebeschuetz, J. Chem. Inf. Model., 2012, 52 1262-1274, DOI: 10.1021/ci2005934

Applications of Leverage Analysis in Structure Refinement

S. Parsons, R. I. Cooper, O. Presly, T. Wagner, P. A. Wood, J. Appl. Crystallogr., 2012, 45 417-429, DOI: 10.1107/S0021889812015191

Development and validation of an improved algorithm for overlaying flexible molecules

R. Taylor, J. C. Cole, D. Cosgrove, E. Gardiner, V. Gillet, O. Korb, J. Comput. -Aided Mol. Des., 2012, 26 451-472, DOI: 10.1007/s10822-012-9573-y

Validating and understanding ring conformations using small molecule crystallographic data

S. J. Cottrell, T. S. G. Olsson, R. Taylor, J. C. Cole, J. W. Liebeschuetz, J. Chem. Inf. Model., 2012, 52 956-962, DOI: 10.1021/ci200439d

The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism

F. H. Allen, C. R. Groom, J. W. Liebeschuetz, D. A. Bardwell, T. S. G. Olsson, P. A. Wood, J. Chem. Inf. Model., 2012, 52 857-866, DOI: 10.1021/ci200521k

Geometry and conformation of cyclopropyl derivatives having σ-acceptor and σ-donor substituents: a theoretical and crystal structure database study

A. J. Cruz-Cabeza, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2012, B68 182-188, DOI: 10.1107/S0108768111054991

Coupled radial Schrödinger equations written as Dirac-type equations: application to an amplitude-phase approach.

K.-E. Thylwe, P. McCabe, J. Phys. A:Math. Theor., 2012, 45 135302, DOI: 10.1088/1751-8113/45/13/135302

Are Predefined Decoy Sets of Ligand Poses Able to Quantify Scoring Function Accuracy?

O. Korb, T. ten Brink, F. R. Devadoss, M. Keil, T. Exner, J. Comput. -Aided Mol. Des., 2012, 26 185-197, DOI: 10.1007/s10822-011-9539-5

The good, the bad and the twisted: A survey of ligand geometry in protein crystal structures.

J. W. Liebeschuetz, J. Hennemann, T. Olsson, C. R. Groom, J. Comput. -Aided Mol. Des., 2012, 26 169-183, DOI: 10.1007/s10822-011-9538-6

Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids.

A.M.Moragues-Bartolome, W.Jones, A.J.Cruz-Cabeza, CrystEngComm, 2012, 14 2552-2559, DOI: 10.1039/c2ce06241k

Isostructurality in Pharmaceutical Salts: How Often and How Similar?

P. A. Wood, M. A. Oliveira, A. Zink, M. B. Hickey, CrystEngComm, 2012, 14 2413-2421, DOI: 10.1039/C2CE06588F

One in half a million: a Solid Form Informatics study of a pharmaceutical crystal structure.

P. T. A. Galek, E. Pidcock, P. A. Wood, I. J. Bruno, C. R. Groom, CrystEngComm, 2012, 14 2391-2403, DOI: 10.1039/C2CE06362J

The Cambridge Structural Database System and its applications in supramolecular chemistry and materials design.

F. H. Allen, J. A. Chisholm, P. A. Wood, P. T. A. Galek, L. Fabian, O. Korb, A. J. Cruz-Cabeza, J. W. Liebeschuetz, C. R. Groom, E. Pidcock, Supramolecular Chemistry: From Molecules to Nanomaterials, 2012, 2927-2946, DOI: 10.1002/9780470661345

A study of dimethylsulfoxide solvates using the Cambridge Structural Database (CSD).

M. Brychczynska, R. J. Davey, E. Pidcock, CrystEngComm, 2012, 14 1479-1484, DOI: 10.1039/C1CE05464C

Learning about Intermolecular Interactions from the Cambridge Structural Database.

G. M. Battle, F. H. Allen, J. Chem. Ed., 2012, 89 38-44, DOI: 10.1021/ed200139t

2011

Amplitude-phase calculations of Regge poles obtained from coupled radial Dirac equations.

K.-E. Thylwe, P. McCabe, J. Phys. A:Math. Theor., 2011, 44 275305, DOI: 10.1088/1751-8113/44/27/275305

The Ensemble Performance Index: An Improved Measure for Assessing Ensemble Pose Prediction Performance.

O. Korb, P. McCabe, J. C. Cole, J. Chem. Inf. Model., 2011, 51 2915-2919, DOI: 10.1021/ci2002796

Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response from The Cambridge Crystallographic Data Centre.

C. R. Groom, J. Chem. Inf. Model., 2011, 51 2787-2787, DOI: 10.1021/ci2002523

Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test.

D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti and I. K. Zhitkov, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 535-551, DOI: 10.1107/S0108768111042868

Teaching chemistry in 3D using crystal structure data.

S. Henderson, G. M. Battle, F. H. Allen, Education in Chemistry, 2011, 48 175-178

Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction.

A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, S. L. Price, P. T. A. Galek, G. M. Day, and A. J. Cruz-Cabeza, Int. J. Pharm., 2011, 418 168-178, DOI: 10.1016/j.ijpharm.2011.03.058

The extent of enthalpy-entropy compensation in protein-ligand interactions.

T. S. G. Olsson, J. E Ladbury, W. R. Pitt, M. A. Williams, Protein Sci., 2011, 20 1607-1618, DOI: 10.1002/pro.692

A 2:1 Sulfamethazine:Theophylline Cocrystal Exhibiting two Tautomers of Sulfamethazine.

Jie Lu, A.J.Cruz-Cabeza, S.Rohani, M.C.Jennings, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 2011, 67 o306-o309, DOI: 10.1107/S0108270111024280

Designing a new Diels-Alderase: A combinatorial semi-rational approach including dynamic optimization.

M. Linder, A. Johansson, T. Olsson, J. Liebeschuetz, T. Brinck, J. Chem. Inf. Model., 2011, 51 1906-1917, DOI: 10.1021/ci200177d

Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.

A.J.Cruz-Cabeza, G.M.Day, W.Jones, Phys. Chem. Chem. Phys. (PCCP), 2011, 13 12808-12816, DOI: 10.1039/c1cp20927b

Docking performance of fragments and drug-like compounds.

M. Verdonk, I. Giangreco, R. Hall, O. Korb, P. Mortensen, C. Murray, J. Med. Chem., 2011, 54 5422-5431, DOI: 10.1021/jm200558u

Deducing chemical structure from crystallographically determined atomic coordinates.

I. J. Bruno, G. P. Shields, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 333-349, DOI: 10.1107/S0108768111024608

New Software for Statistical Analysis of CSD Data.

R. A. Sykes, P. McCabe, F. H. Allen, G. M. Battle, I. J. Bruno, P. A. Wood, J. Appl. Crystallogr., 2011, 44 882-886, DOI: 10.1107/S0021889811014622

Teaching 3D structural chemistry using crystal structure databases 4: Advanced examples of discovery-based learning.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Ed., 2011, 88 891-897, DOI: 10.1021/ed1011025

Teaching 3D structural chemistry using crystal structure databases 3: The Cambridge Structural Database System - database content and access software in educational applications.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Ed., 2011, 88 886-890, DOI: 10.1021/ed1011019

The Cambridge Structural Database: Experimental 3D information on small molecules is a vital resource for interdisciplinary research and learning.

C. R. Groom, F. H. Allen, WIREs Comput. Mol. Sci., 2011, 1 368-376, DOI: 10.1002/wcms.35

An automated method for consistent helix assignment using turn information.

O. Koch, J. C. Cole, Proteins:Struct. ,Funct. ,Bioinf., 2011, 79 1416-1426, DOI: 10.1002/prot.22968

Using the outer coordination sphere to tune the strength of metal extractants.

R.S.Forgan, B.D.Roach, P.A.Wood, F.J.White, J.Campbell, D.K.Henderson, E.Kamenetzky, F.E.McAllister, S.Parsons, E.Pidcock, P.Richardson, R.M.Swart, P.A.Tasker, Inorg. Chem., 2011, 50 4515-4522, DOI: 10.1021/ic200154y

The Effect of Pressure on the Crystal Structure of Bianthrone.

R.D.L.Johnstone, D.Allan, A.Lennie, E.Pidcock, R.Valiente, F.Rodriguez, J.Gonzalez, J.Warren, S.Parsons, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, 67 226-237, DOI: 10.1107/S0108768111009657

Accelerating Molecular Docking Calculations Using Graphics Processing Units.

O. Korb, T. Stützle, T. Exner, J. Chem. Inf. Model., 2011, 51 865-876, DOI: 10.1021/ci100459b

Identification, Classification and Relative Stability of Tautomers in the Cambridge Structural Database.

A. J. Cruz-Cabeza, C. R. Groom, CrystEngComm, 2011, 13 93-98, DOI: 10.1039/C0CE00123F

Failures of fractional crystallization: ordered co-crystals of isomers and near isomers.

S. P. Kelley, L. Fábián and C. P. Brock, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 79-93, DOI: 10.1107/S0108768110048135

Conformation and geometry of cyclopropane rings having π-acceptor substituents: a theoretical and database study.

A. J. Cruz-Cabeza, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 94-102, DOI: 10.1107/S0108768110049517

Novel comparison of crystal packing by moments of inertia.

P. T. A. Galek, CrystEngComm, 2011, 13 841-849, DOI: 10.1039/C0CE00408A

The basis for target-based virtual screening: Protein structures.

J. C. Cole, O. Korb, T. S. G. Olsson, J. W. Liebeschuetz, Virtual Screening: Principles, Challenges, and Practical Guidelines, 2011, 87-114

Computational design of a lipase for catalysis of a Diel-Alder reaction.

M. Linder, A. Hermansson, J. Liebeschuetz, T. Brinck, J. Mol. Model., 2011, 17 833-849, DOI: 10.1007/s00894-010-0775-8

2010

Ant Colony Optimisation for Ligand Docking

O. Korb, J. Cole, Lect. Not. Comp. Sci., 2010, 6234 72-83, DOI: 10.1007/978-3-642-15461-4_7

New solid forms of artemisinin obtained through cocrystallisation.

S.Karki, T.Friscic, L.Fabian, W.Jones, CrystEngComm, 2010, 12 4038-4041, DOI: 10.1039/c0ce00428f

Prediction of framework-guest systems using molecular docking.

Oliver Korb, Peter A. Wood, Chem. Commun., 2010, 3318-3320, DOI: 10.1039/c003080e

Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data.

F. H. Allen, I. J. Bruno, Acta Crystallogr. ,Sect. B:Struct. Sci., 2010, B66 380-386, DOI: 10.1107/S0108768110012048

Annular tautomerism: experimental observations and quantum mechanics calculations.

A. J. Cruz-Cabeza, A. Schreyer, W. R. Pitt, J. Comput. -Aided Mol. Des., 2010, 24 575-586, DOI: 10.1007/s10822-010-9345-5

Crystal structure information in drug discovery and development: current perspectives and new possibilities from the Cambridge Crystallographic Data Centre.

C. R. Groom, F. H. Allen, Fut. Med. Chem., 2010, 2 933-939, DOI: 10.4155/FMC.10.186

The scientific impact of the Cambridge Structural Database: a citation-based study.

R. Wong, F. H. Allen, P. Willett, J. Appl. Crystallogr., 2010, 43 811-824, DOI: 10.1107/S0021889810019680

Truly Prospective Prediction: inter- and intramolecular hydrogen bonding.

P. T. A. Galek, L. Fabian, F. H. Allen, CrystEngComm, 2010, 12 2091-2099, DOI: 10.1039/b927246a

Energy Matters!

F. H. Allen, P. T. A. Galek, P. A. Wood, Cryst. Rev., 2010, 16 169-195, DOI: 10.1080/08893110903476919

The impact of accessible surface on hydrogen bond formation.

P. A. Wood, P. T. A. Galek, CrystEngComm, 2010, 12 2485-–2491, DOI: 10.1039/b926745j

Teaching 3D structural chemistry using crystal structure databases: 1. An interactive web-accessible teaching subset of the Cambridge Structural Database.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Ed., 2010, 87 809-812, DOI: 10.1021/ed100256k

Teaching 3D structural chemistry using crystal structure databases: 2. Example teaching units that utilise an interactive web-accessible subset of the Cambridge Structural Database.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Ed., 2010, 87 813-818, DOI: 10.1021/ed100257t

3D-2D-0D stepwise deconstruction of a water framework templated by a nanoporous organic-inorganic hybrid host.

J.Rocha, Fa-Nian Shi, F.A.A.Paz, L.Mafra, M.Sardo, J.Chisholm, L.Cunha-Silva, P.Ribeiro-Claro, T.Trindade, Chem. -Eur. J., 2010, 16 7741-7749, DOI: 10.1002/chem.201000431

Tunable recognition of the steroid alpha-face by adjacent pi-electron density

T.Friscic, R.W.Lancaster, L.Fabian, P.G.Karamertzanis, Proc. Nat. Acad. Sci. USA, 2010, 107 13216-–13221, DOI: 10.1073/pnas.0915142107

Pressure as a tool in crystal engineering: inducing a phase transition in a high-Z’ structure.

R.D.L.Johnstone, M.Ieva, A.R.Lennie, H.McNab, E.Pidcock, J.E.Warren, S.Parsons, CrystEngComm, 2010, 12 2520-2523, DOI: 10.1039/b917290d

Applications of the Cambridge Structural Database in Chemical Education.

G. M. Battle, G. M. Ferrence, F. H. Allen, J. Appl. Crystallogr., 2010, 43 1208-1223, DOI: 10.1107/S0021889810024155

Molecular shape and crystal packing: a database study.

W. D. S. Motherwell, CrystEngComm, 2010, 12 3554-3570, DOI: 10.1039/c0ce00044b

High-pressure polymorphism in salicylamide.

R.D.L.Johnstone, A.R.Lennie, S.F.Parker, S.Parsons, E.Pidcock, P.R.Richardson, J.E.Warren, P.A.Wood, CrystEngComm, 2010, 12 1065-1078, DOI: 10.1039/b921288d

WebCSD - The online portal to the Cambridge Structural Database.

I. R. Thomas, I. J. Bruno, J. C. Cole, C. F. Macrae, E. Pidcock, P. A. Wood, J. Appl. Crystallogr., 2010, 43 362-366, DOI: 10.1107/S0021889810000452

Predicting stoichiometry and structure of solvates.

A.J.Cruz-Cabeza, S.Karki, L.Fabian, T.Friscic, G.M.Day, W.Jones, Chem. Commun., 2010, 46 2224-2226, DOI: 10.1039/b922955h

Universal prediction of intramolecular hydrogen bonds in organic crystals.

P. T. A. Galek, L. Fabian and F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2010, B66 237-252, DOI: 10.1107/S0108768110003988

A list of organic kryptoracemates.

L. Fábián and C. P. Brock, Acta Crystallogr. ,Sect. B:Struct. Sci., 2010, B66 94-103, DOI: 10.1107/S0108768109053610

2009

Analysis of 50 crystal structures containing carbamazepine using the Materials Module of Mercury CSD.

S.L.Childs, P.A.Wood, N.Rodriguez-Hornedo, L.S.Reddy, K.I.Hardcastle, Cryst. Growth Des., 2009, 9 1869-1888, DOI: 10.1021/cg801056c

Mechanochemical conversion of a metal oxide into coordination polymers and porous frameworks using liquid-assisted grinding (LAG).

T.Friscic, L.Fabian, CrystEngComm, 2009, 11 743-745, DOI: 10.1039/b822934c

Hydrogen-bond directionality at the donor H atom - analysis of interaction energies and database statistics.

P. A. Wood, F. H. Allen and E. Pidcock, CrystEngComm, 2009, 11 1563-1571, DOI: 10.1039/b902330e

Heteroaromatic rings of the future.

W. R. Pitt, D. M. Parry, B. G. Perry and C. R. Groom, J. Med. Chem., 2009, 52 2952-2963, DOI: 10.1021/jm801513z

3-Fluorosalicylaldoxime at 6.5 GPa.

P.A.Wood, R.S.Forgan, S.Parsons, E.Pidcock, P.A.Tasker, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2009, 65 o2001, DOI: 10.1107/S1600536809029043

Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking.

N. M. O'Boyle, J.W. Liebeschuetz and J. C. Cole, J. Chem. Inf. Model., 2009, 49 1871-1878, DOI: 10.1021/ci900164f

Atomic Interactions and Profile of Small Molecules Disrupting Protein-Protein Interfaces: the TIMBAL Database.

A. P. Higueruelo, A. Schreyer, G. R. J. Bickerton, W. R. Pitt, C. R. Groom and T. L. Blundell, Chem. Biol. Drug. Des., 2009, 74 457-467, DOI: 10.1111/j.1747-0285.2009.00889.x

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol.

S.Karki, T.Friscic, L.Fabian, P.R.Laity, G.M.Day, W.Jones, Adv. Mater., 2009, 21 3905-3909, DOI: 10.1002/adma.200900533

Knowledge-Based H-Bond Prediction to aid experimental polymorph screening

P. T. A. Galek, F. H. Allen, L. Fabian, N. Feeder, CrystEngComm, 2009, 11 2634-2639, DOI: 10.1039/b910882c

Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict high-pressure polymorphism.

R.D.L.Johnstone, A.R.Lennie, S.Parsons, E.Pidcock, J.E.Warren, Acta Crystallogr. ,Sect. B:Struct. Sci., 2009, 65 731-748, DOI: 10.1107/S0108768109039469

One-pot mechanosynthesis with three levels of molecular self-assembly: coordination bonds, hydrogen bonding and host-guest inclusion.

T.Friscic, E.Mestrovic, D.S.Samec, B.Kaitner, L.Fabian, Chem. -Eur. J., 2009, 15 12644-12652, DOI: 10.1002/chem.200901058

Polymer Backbone Conformation - a challenging task for data-base information retrieval.

D. Seebach, E. Zass, W. B. Schweizer, A. J. Thompson, A. French, B. G. Davis, G. Kyd and I. J. Bruno, Angew. Chem. ,Int. Ed., 2009, 48 9596-9598, DOI: 10.1002/anie.200904422

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals.

A. J. Cruz-Cabeza, G. M. Day and W. Jones, Chem. -Eur. J., 2009, 15 13033-13040, DOI: 10.1002/chem.200901703

Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations.

E. J. Gardiner, D. A. Cosgrove, R. Taylor and V. J. Gillet, J. Chem. Inf. Model., 2009, 49 2761-2773, DOI: 10.1021/ci9002816

MDASH: a multi-core-enabled program for structure solution from powder diffraction data.

T. A. N. Griffin, K. Shankland, J. van de Streek and J. Cole, J. Appl. Crystallogr., 2009, 42 360-361, DOI: 10.1107/S0021889809006852

GDASH: a grid-enabled program for structure solution from powder diffraction data.

T. A. N. Griffin, K. Shankland, J. van de Streek and J. Cole, J. Appl. Crystallogr., 2009, 42 356-359, DOI: 10.1107/S0021889809006840

The crystal structures of three novel lutidinium pamoate salts.

D.A.Haynes, Z.F.Weng, W.Jones, W.D.S.Motherwell, CrystEngComm, 2009, 11 254-260, DOI: 10.1039/b814214a

Structural Bioinformatics in Drug Discovery.

W. R. Pitt, A. P. Higueruelo and C. R. Groom, Structural Bioinformatics, 2009, 809-846

Synthesis, characterisation and photochemistry of PtIV pyridyl azido acetato complexes.

F.S.MacKay, N.J.Farrer, L.Salassa, Hui-Chung Tai, R.J.Deeth, S.A.Moggach, P.A.Wood, S.Parsons, P.J.Sadler, Dalton Trans., 2009, 2315-2325, DOI: 10.1039/b820550g

Persistent hydrogen bonding in polymorphic crystal structures.

P. T. A. Galek, L. Fabian, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2009, 65 68-85, DOI: 10.1107/S0108768108042286

Cambridge Structural Database analysis of molecular complementarity in cocrystals

L. Fabian, Cryst. Growth Des., 2009, 9 1436-1443, DOI: 10.1021/cg800861m

2008

The thermodynamics of protein-ligand interaction and solvation: insights for ligand design.

T. S. G. Olsson, M. A. Williams, W. R. Pitt and J. E. Ladbury, J. Mol. Biol., 2008, 384 1002-1017, DOI: 10.1016/j.jmb.2008.09.073

High-Pressure Polymorphism in L-Serine Monohydrate: Identification of Driving Forces in High Pressure Phase Transitions and Implications for Pressure-Induced Protein Denaturation.

R.D.L.Johnstone, D.Francis, A.R.Lennie, W.G.Marshall, S.A.Moggach, S.Parsons, E.Pidcock, J.E.Warren, CrystEngComm, 2008, 10 1758-1769, DOI: 10.1039/b810746g

Orthogonal dipolar interactions between amide carbonyl groups.

F. Fischer, P. A. Wood, F. H. Allen, F. Diederich, Proc. Nat. Acad. Sci. USA, 2008, 105 17290-17294, DOI: 10.1073/pnas.0806129105

A Study of Methanol Solvates Using the Cambridge Structural Database.

M. Brychczynska, R. D. Davey, E. Pidcock, New J. Chem., 2008, 32 1754-1760, DOI: 10.1039/b810063m

Tormat: a program for the automated structural alignment of molecular conformations.

J. M. Cole, Z. F. Weng, W. D. S. Motherwell, J. Appl. Crystallogr., 2008, 41 955-957, DOI: 10.1107/S002188980802308X

The relevance of chirality in space group analysis: A database study of common hydrogen-bonding motifs and their symmetry preferences.

A. Dey, E. Pidcock, CrystEngComm, 2008, 10 1258-1264, DOI: 10.1039/b806645k

A study of the high-pressure polymorphs of L-serine usingab initiostructures and PIXEL calculations.

P.A.Wood, D.Francis, W.G.Marshall, S.A.Moggach, S.Parsons, E.Pidcock, A.L.Rohl, CrystEngComm, 2008, 10 1154-1166, DOI: 10.1039/b801571f

High Pressure Polymorphism in Amino Acids.

S. A. Moggach, S. Parsons, P. A. Wood., Cryst. Rev., 2008, 14 143-184, DOI: 10.1080/08893110802037945

The CSD - 450,000 answers....but what are the questions?

W. D. S. Motherwell, Cryst. Rev., 2008, 14 97-116, DOI: 10.1080/08893110801924994

Hydrogen Bond Motifs in the Crystals of Hydrophobic Amino Acids.

L. Fabian, J. A. Chisholm, P. T. A. Galek, W. D. S. Motherwell and N. Feeder, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 504-514, DOI: 10.1107/S0108768108019149

Interaction Geometries and Energies of Hydrogen Bonds to C=O and C=S Acceptors: a Comparative Study.

P. A. Wood, E. Pidcock and F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 491-496, DOI: 10.1107/S0108768108015437

Using Buriedness to Improve Discrimination Between Actives and Inactives in Docking.

N. M. O'Boyle, S. C. Brewerton and R. Taylor, J. Chem. Inf. Model., 2008, 48 1269-1278, DOI: 10.1021/ci8000452

Pybel: a Python Wrapper for the OpenBabel Cheminformatics Toolkit.

N. M. O'Boyle, C. Morley and G. R. Hutchison, Chem. Cent. J., 2008, 2 2-5, DOI: 10.1186/1752-153X-2-5

Guest-Directed Assembly of Caffeine and Succinic Acid into Topologically Different Heteromolecular Host Networks Upon Grinding.

T.Friscic, A.V.Trask, W.D.S.Motherwell, W.Jones, Cryst. Growth Des., 2008, 8 1605-1609, DOI: 10.1021/cg700929e

Dipolar C=N...C=N Interactions in Organic Crystal Structures: Database Analysis and Calculation of Interaction Energies.

P. A. Wood, S. J. Borwick, D. J. Watkin, W. D. S. Motherwell and F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 393-396, DOI: 10.1107/S0108768108010239

Conformational Variability of Molecules in Different Crystal Environments: a Database Study

Z. F. Weng, W. D. S. Motherwell, F. H. Allen and J. M. Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 348-362, DOI: 10.1107/S0108768108005442

Evaluating Docking Programs: Keeping the Playing Field Level.

J. W. Liebeschuetz, J. Comput. -Aided Mol. Des., 2008, 22 229-238, DOI: 10.1007/s10822-008-9169-8

Analysis of compression of molecular crystal structures using Hirshfeld surfaces.

P. A. Wood, J. J. McKinnon, S. Parsons, E. Pidcock and M. A. Spackman, CrystEngComm, 2008, 10 368-376, DOI: 10.1039/b715494a

Mercury CSD 2.0 - New features for the visualisation and investigation of crystal structures.

C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, J. Appl. Crystallogr., 2008, 41 466-470, DOI: 10.1107/S0021889807067908

cclib: A library for package-independent computational chemistry algorithms.

N. M. O'Boyle, A. L. Tenderholt and K. M. Langner, J. Comput. Chem., 2008, 29 839-845, DOI: 10.1002/jcc.20823

The anisotropic compression of the crystal structure of 3-aza-bicyclo(3.3.1)nonane-2,4-dione to 7.1 GPa.

P.A.Wood, D.A.Haynes, A.R.Lennie, W.D.S.Motherwell, S.Parsons, E.Pidcock, J.E.Warren, Cryst. Growth Des., 2008, 8 549-558, DOI: 10.1021/cg0705815

The effect of pressure and substituents on the size of pseudo-macrocylic cavities in salicylaldoxime ligands.

P.A.Wood, R.S.Forgan, A.R.Lennie, S.Parsons, E.Pidcock, P.A.Tasker, J.E.Warren, CrystEngComm, 2008, 10 239-251, DOI: 10.1039/b712397c

2007

Userscripts for the life sciences.

E. L. Willighagen, N. M. O'Boyle, H. Gopalakrishnan, D. Jiao, R. Guha, C. Steinbeck, D. J. Wild, BMC Bioinformatics, 2007, 8 487, DOI: 10.1186/1471-2105-8-487

The Crystal structure of pigment yellow 181 from laboratory powder diffraction data.

E.Pidcock, J.van de Streek, M.U.Schmidt, Z. Kristallogr., 2007, 222 713-717, DOI: 10.1524/zkri.2007.222.12.713

Supramolecular chemistry in metal recovery; H-bond buttressing to tune extractant strength.

R.S.Forgan, P.A.Wood, J.Campbell, D.K.Henderson, F.E.McAllister, S.Parsons, E.Pidcock, R.M.Swart, P.A.Tasker, Chem. Commun., 2007, 4940-4942, DOI: 10.1039/b712278k

A Knowledge-based Model of Hydrogen Bonding Propensity in Organic Crystals

P. T. A. Galek, L. Fabian, W. D. S. Motherwell, F. H. Allen, N. Feeder., Acta Crystallogr. ,Sect. B:Struct. Sci., 2007, B63 768-782, DOI: 10.1107/S0108768107030996

Powder X-ray diffraction as an emerging method to structurally characterise organic solids.

S.Karki, L.Fabian, T.Friscic, W.Jones, Org. Lett., 2007, 9 3133-3136, DOI: 10.1021/ol071329t

3-Fluorosalicylaldoxime.

P.A.Wood, R.S.Forgan, S.Parsons, E.Pidcock, P.A.Tasker, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2007, 63 o3132, DOI: 10.1107/S1600536807020776

3-Hydroxysalicylaldoxime.

P.A.Wood, R.S.Forgan, S.Parsons, E.Pidcock, P.A.Tasker, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2007, 63 o3131, DOI: 10.1107/S1600536807020922

Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding.

S.Karki, T.Friscic, W.Jones, W.D.S.Motherwell, Mol. Pharmaceutics, 2007, 4 347-354, DOI: 10.1021/mp0700054

Database guided conformation selection in crystal structure prediction of alanine.

T. G. Cooper, W. Jones, W. D. S. Motherwell and G. M. Day, CrystEngComm, 2007, 9 595-602, DOI: 10.1039/b702136d

Space group selection for crystal structure prediction of solvates.

A. J. Cruz Cabeza, E. Pidcock, G. M. Day, W. D. S. Motherwell and W. Jones, CrystEngComm, 2007, 9 556-560, DOI: 10.1039/b702073b

All series of multiple solvates (including hydrates) from the Cambridge Structural Database.

J. van de Streek, CrystEngComm, 2007, 9 350-352, DOI: 10.1039/b615938a

Organic crystal hydrates: what are the important factors for formation?

L. Infantes, L. Fábián and W. D. S. Motherwell, CrystEngComm, 2007, 9 65-71, DOI: 10.1039/b612529h

New software for searching the Cambridge Structural Database for solvated and unsolvated crystal structures applied to hydrates.

J. van de Streek and W. D. S. Motherwell, CrystEngComm, 2007, 9 55-64, DOI: 10.1039/b613332k

The Use of Crystallographic Databases in Structure-Based Drug Design.

S. Robertson, J. Liebeschuetz, Advances in Structure-Based Design, 2007, 43-52

Solvent inclusion in form II carbamazepine.

A. J. Cruz Cabeza, G. M. Day, W. D. S.Motherwell, W. Jones, Chem. Commun., 2007, 1600-1602, DOI: 10.1039/b701299c

A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital.

G. M. Day, W. D. S. Motherwell and W. Jones, Phys. Chem. Chem. Phys. (PCCP), 2007, 9 1693-1704, DOI: 10.1039/b612190j

Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules.

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell, and W. Jones, Cryst. Growth Des., 2007, 7 100-107, DOI: 10.1021/cg060504u

Search for a Predicted Hydrogen Bonding Motif - A Multidisciplinary Investigation into the Polymorphism of 3-Azabicyclo[3.3.1]nonane-2,4-dione.

A. T. Hulme, A. Johnston, A. J. Florence, P. Fernandes, K. Shankland, C. T. Bedford, G. W. A. Welch, G. Sadiq, D. A. Haynes, W. D. S. Motherwell, D. A. Tocher, S. L. Price, J. Am. Chem. Soc., 2007, 129 3649-3657, DOI: 10.1021/ja0687466

Dichloro[(η5-cyclopentadienyl)dimethyl(η5-3-phenylindenyl)silane]hafnium(IV): a powder study.

J.C.Burley, W.D.S.Motherwell, J.Maaranen, M.Ringwald, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2007, 63 m238-m240, DOI: 10.1107/S1600536806051269

2006

Incorporating partial matches within multiobjective pharmacophore identification

S. J. Cottrell, V. J. Gillet, R. Taylor, J. Comput. -Aided Mol. Des., 2006, 20 735-749, DOI: 10.1007/s10822-006-9086-7

Salicylaldoxime-III at 150 K.

P.A.Wood, R.S.Forgan, S.Parsons, E.Pidcock, P.A.Tasker, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o3944-o3946, DOI: 10.1107/S1600536806032375

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs.

G.M.Day, J.van de Streek, A.Bonnet, J.C.Burley, W.Jones, W.D.S.Motherwell, Cryst. Growth Des., 2006, 6 2301, DOI: 10.1021/cg060179a

The Glass Transition Temperature of Glucose, Sucrose and Trehalose: an Experimental and in Silico Study.

A. Simperler, A. Kornherr, R. Chopra, P. A. Bonnet, W. Jones, W. D. S. Motherwell, G. Zifferer, J. Phys. Chem. B, 2006, 110 19678-19684, DOI: 10.1021/jp063134t

An Experiment in Crystal Structure Prediction by Popular Vote.

G.M.Day, W.D.S.Motherwell, Cryst. Growth Des., 2006, 6 1985-1990, DOI: 10.1021/cg060313r

Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction?

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell, W. Jones, Cryst. Growth Des., 2006, 6 1858-1866, DOI: 10.1021/cg0601756

The Crystallographic Information File.

F. H. Allen, The ACS Style Guide, 2006,

Amodiaquinium Dichloride Dihydrate from Laboratory Powder Diffraction Data.

A.Llinas, L.Fabian, J.C.Burley, J.van de Streek, J.M.Goodman, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o4196-o4199, DOI: 10.1107/S1600536806033691

Physical Stability Enhancement of Theophylline Via Co-crystallization.

A.V.Trask, W.D.S.Motherwell, W.Jones, Int. J. Pharm., 2006, 320 114-123, DOI: 10.1016/j.ijpharm.2006.04.018

Correlation of Melting Points of Inositols with Hydrogen Bonding Patterns.

A. Simperler, S. W. Watt, P. A. Bonnet, W. Jones, W. D. S. Motherwell, CrystEngComm, 2006, 8 589-600, DOI: 10.1039/b606107a

Reversible Extrusion and Uptake of HCl Molecules by Crystalline Solids Involving Coordination Bond Cleavage and Formation.

G.M.Espallargas, L.Brammer, J.van de Streek, K.Shankland, A.J.Florence, H.Adams, J. Am. Chem. Soc., 2006, 128 9584-9585, DOI: 10.1021/ja0625733

Co-crystal formation of 4-methyl and 4-chlorobenzamide with carboxylic acids: Chloro/methyl interchange and crystal structure.

M.R.Edwards, W.Jones, W.D.S.Motherwell, CrystEngComm, 2006, 8 545-551, DOI: 10.1039/b607423e

Searching the Cambridge Structural Database for the "best" representative of each unique polymorph.

J. van de Streek, Acta Crystallogr. ,Sect. B:Struct. Sci., 2006, B62 567-579, DOI: 10.1107/S0108768106019677

myo-Inositol dihydrate: a redetermination

A.Bonnet, W.Jones, W.D.S.Motherwell, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o2902-o2904, DOI: 10.1107/S1600536806022033

allo-Inositol

A.Bonnet, W.Jones, W.D.S.Motherwell, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o2578-o2579, DOI: 10.1107/S1600536806019817

Carbonyl...carbonyl interactions in first-row transition metal complexes.

H. A. Sparkes, P. R. Raithby, E. Clot, G. P. Shields, J. A. Chisholm, F. H. Allen, CrystEngComm, 2006, 8 563-570, DOI: 10.1039/b607531m

Iterative structure-based screening of virtual chemical libraries and factor Xa: Finding the orally available antithrombotic candidate LY517717.

J. W. Liebeschuetz, S. D. Jones, M. R. Wiley, S. C. Young, Struct. -Based Drug Discov. :An Overview, 2006, 173-192

Spatial arrangement of molecules in homomolecular Z' = 2 structures.

E. Pidcock, Acta Crystallogr. ,Sect. B:Struct. Sci., 2006, B62 268-279, DOI: 10.1107/S0108768106000450

The crystal structure of pamoic acid from powder diffraction data.

D.A.Haynes, J.Van de Streek, J.C.Burley, W.Jones, W.D.S.Motherwell, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o1170-o1172, DOI: 10.1107/S1600536806005812

Ampicillin trihydrate from synchrotron powder diffraction data.

J.C.Burley, J.van de Streek, P.W.Stephens, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2006, 62 o797-o799, DOI: 10.1107/S1600536806001371

Knowledge-based approaches to crystal design.

J. Chisholm, E. Pidcock, J. van de Streek, L. Infantes, W. D. S. Motherwell, F. H. Allen, CrystEngComm, 2006, 8 11-28, DOI: 10.1039/b516891k

Screening for crystalline salts via mechanochemistry.

A.V.Trask, D.A.Haynes, W.D.S.Motherwell, W.Jones, Chem. Commun., 2006, 51-53, DOI: 10.1039/b512626f

Investigating the latent polymorphism of maleic acid.

G.M.Day, A.V.Trask, W.D.S.Motherwell, W.Jones, Chem. Commun., 2006, 54-56, DOI: 10.1039/b513442k

Water oligomers in crystal hydrates - what's news and what isn't?

M. Mascal, L. Infantes, J. Chisholm, Angew. Chem. ,Int. Ed., 2006, 45 32-36, DOI: 10.1002/anie.200501839

The effect of pressure on the crystal structure of salicylaldoxime-I and the structure of salicylaldoxime-II at 5.93 GPa.

P.A.Wood, R.S.Forgan, D.Henderson, S.Parsons, E.Pidcock, P.A.Tasker, J.E.Warren, Acta Crystallogr. ,Sect. B:Struct. Sci., 2006, 62 1099-1111, DOI: 10.1107/S0108768106031752

Pharmaceutical co-crystals: an emerging approach to physical property enhancement.

A. V. Trask, W. D. S. Motherwell, W. Jones, MRS Bulletin, 2006, 31 875-878, DOI: 10.1557/mrs2006.206

The Cambridge Structural Database.

F. H. Allen, G. Battle, S. Robertson, Comprehen. Med. Chem. II, 2006, 18 389-410

DASH: a program for crystal structure determination from powder diffraction data.

W. I. F. David, K. Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell, J. Cole, J. Appl. Crystallogr., 2006, 39 910-915, DOI: 10.1107/S0021889806042117

Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals.

A.J.C.Cabeza, G.M.Day, W.D.S.Motherwell, W.Jones, J. Am. Chem. Soc., 2006, 128 14466-14467, DOI: 10.1021/ja065845a

Screening for inclusion compounds and systematic construction of three-component solids via liquid-assisted grinding.

T.Friscic, A.V.Trask, W.Jones, W.D.S.Motherwell, Angew. Chem. ,Int. Ed., 2006, 45 7546-7550, DOI: 10.1002/anie.200603235

Cocrystallisation of succinic and fumaric acids with lutidines: a systematic study.

D.A.Haynes, W.Jones, W.D.S.Motherwell, CrystEngComm, 2006, 8 830-840, DOI: 10.1039/b610294h

Mercury: visualization and analysis of crystal structures.

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Crystallogr., 2006, 39 453-457, DOI: 10.1107/S002188980600731X

2005

Factors affecting d-block metal-ligand bond lengths: towards an automated library of molecular geometry for metal complexes.

S. E. Harris, A. G. Orpen, I. J. Bruno, R. Taylor., J. Chem. Inf. Model., 2005, 45 1727-1748, DOI: 10.1021/ci0500785

Report of the Working Group on crystal phase identifiers.

I. D. Brown, S. C. Abrahams, M. Berndt, J. Faber, V. L. Karen, W. D. S. Motherwell, P. Villars, J. D. Westbrook, B. McMahon, Acta Crystallogr. ,Sect. A:Found Crystallogr., 2005, A61 575-580, DOI: 10.1107/S010876730503179X

The effect of intermolecular hydrogen-bonded motifs on packing pattern populations.

E. Pidcock, W. D. S. Motherwell, Cryst. Growth Des., 2005, 5 2322-2330, DOI: 10.1021/cg050099r

Achieving polymorphic and stoichiometric diversity in pharmaceutical cocrystals: importance of solid-state grinding, powder x-ray structure determination and seeding.

A.V.Trask, J.van de Streek, W.D.S.Motherwell, W.Jones, Cryst. Growth Des., 2005, 5 2233-2241, DOI: 10.1021/cg0501682

Librarians, crystal structures and drug design (40th Anniversary Focus Article).

F. H. Allen, R. Taylor, Chem. Commun., 2005, 5135-5140, DOI: 10.1039/b511106b

2-Acetamido-4-nitrotoluene.

D.J.Watkin, W.D.S.Motherwell, R.I.Cooper, S.Pantos, O.I.Steadman, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2005, 61 o2778-o2780, DOI: 10.1107/S1600536805024049

N-(2-Methyl-3,6-dinitrophenyl)acetamide.

D.J.Watkin, W.D.S.Motherwell, R.I.Cooper, S.Pantos, O.I.Steadman, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2005, 61 o3888-–o3890, DOI: 10.1107/S1600536805034355

A third blind test of crystal structure prediction.

G.M.Day, W.D.S.Motherwell, H.L.Ammon, S.X.M.Boerrigter, R.G.D.Valle, E.Venuti, A.Dzyabchenko, J.D.Dunitz, B.Schweizer, B.P.van Eijck, P.Erk, J.C.Facelli, V.E.Bazterra, M.B.Ferraro, D.W.M.Hofmann, F.J.J.Leusen, C.Liang, C.C.Pantelides, P.G.Karamertzanis, S.L.Price, T.C.Lewis, H.Nowell, A.Torrisi, H.A.Scheraga, Y.A.Arnautova, M.U.Schmidtk, P.Verwer, Acta Crystallogr. ,Sect. B:Struct. Sci., 2005, 61 511-527, DOI: 10.1107/S0108768105016563

Searching the CSD for polymorphs.

J. van de Streek, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2005, B61 504-510, DOI: 10.1107/S0108768105020021

Occurrence of pharmaceutically acceptable anions and cations in the CSD.

D. A. Haynes, W. Jones, W. D. S. Motherwell, J. Pharm. Sci., 2005, 94 2111-2120, DOI: 10.1002/jps.20441

A systematic study of lutidine salts formed with the pharmaceutically acceptable salt-forming agent, pamoic acid.

D.A.Haynes, W.Jones, W.D.S.Motherwell, CrystEngComm, 2005, 7 538-543, DOI: 10.1039/b507408h

Hydrate formation in NH+-containing salts of pharmaceutically acceptable anions: A CSD survey.

D. A. Haynes, W. Jones, W. D. S. Motherwell, CrystEngComm, 2005, 7 342-345, DOI: 10.1039/b503309h

Isonicotinamide:formamide (1/1).

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2005, 61 o3161-o3163, DOI: 10.1107/S1600536805026632

Hydrogen bond competition between chemical groups: new methodology and the Cambridge Structural Database

L. Infantes, W. D. S. Motherwell, Z. Kristallogr., 2005, 220 333-339, DOI: 10.1524/zkri.220.4.333.61617

Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges.

A. J. Florence, N. Shankland, K. Shankland, W. I. F. David, E. Pidcock, Xuelian Xu, A. Johnston, A. R. Kennedy, P. J. Cox, J. S. O. Evans, G. Steele, S. D. Cosgrove, C. S. Frampton, J. Appl. Crystallogr., 2005, 38 249-259, DOI: 10.1107/S0021889804032662

Comparing docking programs is difficult.

J. C. Cole, C. W. Murray, J. W. M. Nissink, R. D. Taylor, R. Taylor, Proteins:Struct. ,Funct. ,Bioinf., 2005, 60 325-332, DOI: 10.1002/prot.20497

Anab initiostudy of observed and hypothetical polymorphs of glycine.

J. A. Chisholm, W. D. S. Motherwell, P. R. Tulip, S. Parsons, S. J. Clark, Cryst. Growth Des., 2005, 5 1437-1442, DOI: 10.1021/cg0496235

GRX: A program to search the CSD for functional group exchanges.

J. van de Streek, W. D. S. Motherwell, J. Appl. Crystallogr., 2005, 38 694-696, DOI: 10.1107/S0021889805016754

Molecular Information File dictionary (MIF).

F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall, International Tables for X-ray Crystallography, 2005,

Core CIF dictionary (coreCIF).

S. R. Hall, F. H. Allen, I. D. Brown, International Tables for X-ray Crystallography, 2005,

The Molecular Information File (MIF): a standard format for chemical data.

F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall, International Tables for X-ray Crystallography, 2005,

Protein– ligand docking and virtual screening with GOLD.

J. C. Cole, J. W. M. Nissink, R. Taylor, Virtual Screening in Drug Discovery, 2005,

Knowledge-based methods for predicting protein-ligand interactions.

J. W. M. Nissink, R. Taylor, Electronic Encyclopedia of Computational Chemistry, 2005,

Achiral molecules in non-centrosymmetric space groups.

E. Pidcock, Chem. Commun., 2005, 3457-3459, DOI: 10.1039/b505236j

Realizing predicted crystal structures at extreme conditions: the low-temperature and high-pressure crystal structures of 2-chlorophenol and 4-fluorophenol.

I.D.H.Oswald, D.R.Allan, G.M.Day, W.D.S.Motherwell, S.Parsons, Cryst. Growth Des., 2005, 5 1055-1071, DOI: 10.1021/cg049647b

Pharmaceutical co-crystallisation: engineering a remedy for caffeine hydration.

A.V.Trask, W.D.S.Motherwell, W.Jones, Cryst. Growth Des., 2005, 5 1013-1021, DOI: 10.1021/cg0496540

Beyond the isotropic atom model in crystal structure prediction - atomic multipoles vs. point charges.

G. M. Day, W. D. S. Motherwell, W. Jones, Cryst. Growth Des., 2005, 5 1023-1033, DOI: 10.1021/cg049651n

Selective Polymorph Transformation via Solvent-drop Grinding.

A. V. Trask, Ning Shan, W. D. S. Motherwell, W. Jones, Shaohua Feng, R. B. H. Tan, K. J. Carpenter, Chem. Commun., 2005, 880-882, DOI: 10.1039/b416980h

Hydrogen bonding preference of equatorial versus axial hydroxyl groups in pyran and cyclohexane rings in organic crystals

A. Bonnet, W. D. S. Motherwell, J. A. Chisholm, W. Jones, CrystEngComm, 2005, 7 71-75, DOI: 10.1039/b417569g

COMPACK: a Program for Identifying Crystal Structure Similarity Using Distances.

J. A. Chisholm, W. D. S. Motherwell, J. Appl. Crystallogr., 2005, 38 228-231, DOI: 10.1107/S0021889804027074

Formation of quinol co-crystals with hydrogen-bond acceptors.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. B:Struct. Sci., 2005, 61 46-57, DOI: 10.1107/S0108768104028605

The Crystal Structures of the Monofluoro- and Monochloro-Phenols at Low Temperature and High Pressure.

I.D.H.Oswald, D.R.Allan, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. B:Struct. Sci., 2005, 61 69-79, DOI: 10.1107/S0108768104030617

New Light on the Mechanism of the Solid-State [2 + 2] Cycloaddition of Alkenes: A Database Analysis.

F. H. Allen, M. F. Mahon, P. R. Raithby, G. P. Shields, H. A. Sparkes, New J. Chem., 2005, 29 182-187, DOI: 10.1039/b412989j

Structural Aspects of Binding Site Similarity - A 3D Upgrade for Chemogenomics

A. Bergner, J. Günther, Chemogenomics in Drug Discovery: A Medicinal Chemistry Perspective, 2005, 97-135

2004

A new, simple description of crystal packing.

E. Pidcock, W. D. S. Motherwell, Transactions of the ACA, 2004, 39 24-30

A 1:1 co-crystal of quinol and pyridine.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o1967-o1969, DOI: 10.1107/S1600536804024547

Retrieval of Crystallographically-Derived Molecular Geometry Information.

I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris, A. G. Orpen, J. Chem. Inf. Comput. Sci., 2004, 44 2133-2144, DOI: 10.1021/ci049780b

A 1:2 co-crystal of isonicotinamide and propionic acid.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o2380-o2383, DOI: 10.1107/S1600536804028776

2-Acetamido-4,5-dinitrotoluene: a test molecule for the CCDC ‘Blind Structure Prediction Test, 2004’.

D.J.Watkin, W.D.S.Motherwell, R.I.Copper, S.Pantos, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o2295-o2297, DOI: 10.1107/S1600536804028491

Cheminformatics and crystallography. The Cambridge Structural Database.

W. D. S. Motherwell, Cheminformatics Developments: History, Reviews and Current Research, 2004, 129-174

Combined use of physicochemical data and small-molecule crystallographic contact propensities to predict interactions in protein binding sites.

J. W. M. Nissink, R. Taylor, Org. Biomol. Chem., 2004, 2 3238-3249, DOI: 10.1039/B405205F

Parameterisation of the close packing of molecules in the unit cell.

E. Pidcock, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2004, B60 725-733, DOI: 10.1107/S0108768104022128

The molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol.

S. W. Watt, J. A. Chisholm, W. Jones, W. D. S. Motherwell, J. Chem. Phys., 2004, 121 9565-9573, DOI: 10.1063/1.1806792

An Assessment of Lattice Energy Minimisation for the Prediction of Molecular Organic Crystal Structures.

G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell, W. Jones, Cryst. Growth Des., 2004, 4 1327-1340, DOI: 10.1021/cg0498148

Mimicry by Asx- and ST-turns of the four types of beta-turn in proteins.

W. J. Duddy, J. W. M. Nissink, F. H. Allen, E. J. Milner-White, Protein Sci., 2004, 13 3051-3055, DOI: 10.1110/ps.04920904

2-(p-Nitrophenoxy)tetrahydropyran.

R.Chopra, Ning Shan, W.D.S.Motherwell, W.Jones, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o1923-o1924, DOI: 10.1107/S1600536804023748

Recurring Main Chain Anion-Binding Motifs in Short Polypeptides: Nests.

E. J. Milner-White, J. W. M. Nissink, F. H. Allen, W. J. Duddy, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2004, D60 1935-1942, DOI: 10.1107/S0907444904021390

The Crystal Structure of an Unstable Polymorph of β-D-Allose

P.A.Bonnet, J.van de Streek, A.V.Trask, W.D.S.Motherwell, W.Jones, CrystEngComm, 2004, 6 535-539, DOI: 10.1039/b412962h

Research applications of the Cambridge Structural Database (CSD).

F. H. Allen, R. Taylor, Chem. Soc. Rev., 2004, 33 463-475, DOI: 10.1039/b309040j

The distribution of molecular centres in unit cells with respect to packing patterns.

E. Pidcock, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2004, B60 539-546, DOI: 10.1107/S0108768104016611

Supramolecular synthon competition in organic sulfonates: A CSD survey.

D. A. Haynes, J. A. Chisholm, W. Jones, W. D. S. Motherwell, CrystEngComm, 2004, 6 584-588, DOI: 10.1039/b413797c

The Cambridge Structural Database.

F. H. Allen, K. J. Lipscomb, Encyclopaedia Supramol. Chem., 2004, 161-168

The probable number of hydrogen-bonded contacts for chemical groups in organic crystal structures.

L. Infantes, W. D. S. Motherwell, Chem. Commun., 2004, 1166-1167, DOI: 10.1039/b402939a

Prediction of H-bonding motifs for pyrazoles and oximes using the Cambridge Structural Database.

L. Infantes, W. D. S. Motherwell, Struct. Chem., 2004, 15 173-184, DOI: 10.1023/B:STUC.0000021525.74750.fa

A novel description of the crystal packing of molecules.

E. Pidcock, W. D. S. Motherwell, Cryst. Growth Des., 2004, 4 611-620, DOI: 10.1021/cg034216z

Rationalisation of co-crystal formation through knowledge mining.

I. D. H. Oswald, W. D. S. Motherwell, S. Parsons, E. Pidcock, C. R. Pulham, Cryst. Rev., 2004, 10 57-66, DOI: 10.1080/08893110410001664855

Solvent-drop grinding: Green polymorph control of cocrystallisation.

A.V.Trask, W.D.S.Motherwell, W.Jones, Chem. Commun., 2004, 890-891, DOI: 10.1039/b400978a

enCIFer: A program for viewing, editing and visualising CIFs.

F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Appl. Crystallogr., 2004, 37 335-338, DOI: 10.1107/S0021889804003528

A new algorithm for performing three-dimensional searches of the Cambridge Structural Database.

J. A. Chisholm, W. D. S. Motherwell, J. Appl. Crystallogr., 2004, 37 331-334, DOI: 10.1107/S0021889804002924

High throughput crystallography: the challenge of publishing, storing and using the results.

F.H. Allen, Cryst. Rev., 2004, 10 3-15, DOI: 10.1080/08893110410001664864

Indomethacin methyl ester.

A.V.Trask, Ning Shan, W.Jones, W.D.S.Motherwell, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o508-o509, DOI: 10.1107/S1600536804004453

Generation of Multiple Pharmacophore Hypotheses using multiobjective optimisation techniques.

S. J. Cottrell, V. J. Gillet, R. Taylor, D. J. Wilton, J. Comput. -Aided Mol. Des., 2004, 18 665-682, DOI: 10.1007/s10822-004-5523-7

2003

Improved Protein-Ligand Docking Using GOLD

M. L. Verdonk, J. C. Cole, M. J. Hartshorn, C. W. Murray, R. D. Taylor, Proteins:Struct. ,Funct. ,Bioinf., 2003, 52 609-623, DOI: 10.1002/prot.10465

Structure of a 4-Nitroso-5-aminopyrazole and its Salts: Tautomerism, Protonation, and E/Z Isomerism.

M.H.Holschbach, D.Sanz, R.M.Claramunt, L.Infantes, S.Motherwell, P.R.Raithby, M.L.Jimeno, D.Herrero, I.Alkorta, N.Jagerovic, J.Elguero, J. Org. Chem., 2003, 68 8831-8837, DOI: 10.1021/jo034833u

Validating predictions of protein-ligand interactions.

J. W. M. Nissink, C. Murray, M. Hartshorn, M. L. Verdonk, J. C. Cole, R. Taylor, EuroQSAR2002:Des. Drugs Crop Protect. :processes,problems,solutions, 2003, 399-403

Onward development of GOLD: selective dockings using known protein properties.

J. C. Cole, EuroQSAR2002:Des. Drugs Crop Protect. :processes,problems,solutions, 2003, 140-143

Extended motifs from water and chemical functional groups in organic molecular crystals.

L. Infantes, J. Chisholm, W. D. S. Motherwell, CrystEngComm, 2003, 5 480-486, DOI: 10.1039/b312846f

A new model of crystal packing.

E. Pidcock, W.D.S. Motherwell, Chem. Commun., 2003, 3028-3029, DOI: 10.1039/b310873b

A database survey of molecular and crystallographic symmetry.

E. Pidcock, W. D. S. Motherwell, J. C. Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 2003, B59 634-640, DOI: 10.1107/S0108768103012278

The Cambridge Structural Database of small molecule crystal structures.

F. H. Allen, K. J. Lipscomb, G. Battle, Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 2003, 2 645-666, DOI: 10.1002/9783527618279.ch23

Comparing the morphology of β-n.n.nwith β'-n.n+2.nand β'-n.n.n-2 triacylglycerol crystals.

F. F. A. Hollander, S. X. M Boerrigter, J. van de Streek, P. Bennema, H. Meekes, J. Yano, K. Sato, J. Phys. Chem., 2003, 107 5680-5689, DOI: 10.1021/jp021353i

Mapping the geometry of metal 3-coordination using crystal structure data: reaction pathway for ligand addition to linear HgIIspecies.

F. H. Allen, R. Mondal, N. A. Pitchford, J. A. K. Howard, Helv. Chim. Acta, 2003, 86 1129-1139, DOI: 10.1002/hlca.200390098

The structure of N-hydroxylophine-N-oxide in the solid state.

A.Sanchez-Migallon, A.de la Hoz, C.Lopez, R.M.Claramunt, L.Infantes, S.Motherwell, K.Shankland, H.Nowell, I.Akorta, J.Elguero, Helv. Chim. Acta, 2003, 86 1026-1039, DOI: 10.1002/hlca.200390091

1,2,4,5-Tetrazines versus carboxylic acid dimers: molecular chemistry versus supramolecular chemistry.

L.Infantes, M.F.Mahon, L.Male, P.R.Raithby, S.J.Teat, J.Sauer, N.Jagerovic, J.Elguero, S.Motherwell, Helv. Chim. Acta, 2003, 86 1205-1221, DOI: 10.1002/hlca.200390104

Synthesis and some biochemical properties of a novel pyridazino-dihydropyrimidine nucleoside.

D.Loakes, D.M.Brown, S.A.Salisbury, M.G.McDougall, C.Neagu, S.Nampalli, S.Kumar, Helv. Chim. Acta, 2003, 86 1193-1204, DOI: 10.1002/hlca.200390103

Molecular packing of cyclohexane-1,3-cis-5-cis-tricarboxylic acid.

H. Nowell, N. Shan. J. P. Attfield, W. Jones, W. D. S. Motherwell, Crystal Engineering, 2003, 6 57-67, DOI: 10.1016/S1463-0184(02)00022-9

Synthesis and enzymatic incorporation of a novel bicyclic pyrimidine nucleoside: a thymidine mimic.

D.Loakes, D.M.Brown, S.A.Salisbury, M.G.McDougall, C.Neagu, S.Nampalli, S.Kumar, Tetrahedron Lett., 2003, 44 3387-3389, DOI: 10.1016/S0040-4039(03)00567-7

New motifs in lithium zincate chemistry: a solid state structural study of PhC(O)N(R)ZnR'2Li.2thf (R,R' = alkyl, aryl) and [PhC(O)N(Ph)Li.thf].[PhC(O)N(Ph)Zn(But)2Li.thf.

S.R.Boss, R.Haigh, D.J.Linton, P.Schooler, G.P.Shields, A.E.H.Wheatley, Dalton Trans., 2003, 1001-1008, DOI: 10.1039/b210479b

Morphology and dislocation movement inn-C40H82paraffin crystals grown from solution.

M. Plomp, W. J. P. van Enckevort, P. J. C. M. van Hoof, C. J. van de Streek, J. Cryst. Growth, 2003, 249 600-613, DOI: 10.1016/S0022-0248(02)02325-4

Utilising structural knowledge in drug design strategies - applications using Relibase.

J. Guenther, A. Bergner, M. Hendlich, G. Klebe, J. Mol. Biol., 2003, 326 621-636, DOI: 10.1016/S0022-2836(02)01409-2

Relibase - Design and development of a database for comprehensive analysis of protein - ligand interactions.

M. Hendlich, A. Bergner, J. Guenther, G. Klebe, J. Mol. Biol., 2003, 326 607-620, DOI: 10.1016/S0022-2836(02)01408-0

2002

Optical detection of spin polarization in single-molecule magnets [Mn12O12(O2CR)16(H2O)4].

E. J. L. McInnes, E. Pidcock, V. S. Oganesyan, M. R. Cheeseman, A. K. Powell, A. J. Thomson, J. Am. Chem. Soc., 2002, 124 9219-9228, DOI: 10.1021/ja020456b

On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.

J. van de Streek, P. Verwer, P. Bennema, E. Vlieg, J. Comput. Chem., 2002, 23 365-370, DOI: 10.1002/jcc.10028

Explanation for the needle morphology of crystals applied to β'-triacylglycerol

S. X. M. Boerrigter, F. F. A. Hollander, C. J. van de Streek, P. Bennema, H. Meekes, Cryst. Growth Des., 2002, 2 51-54, DOI: 10.1021/cg015556s

On the influence of thermal motion on the crystal structures and polymorphism of evenn-alkanes.

C. J. van de Streek, P. Verwer, P. Bennema, E. Vlieg, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 677-683, DOI: 10.1107/S0108768102004147

The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors.

I.D.H.Oswald, D.R.Allan, P.A.McGregor, W.D.S.Motherwell, S.Parsons, C.R.Pulham, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, 58 1057-1066, DOI: 10.1107/S0108768102015987

The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base.

H.Nowell, J.P.Attfield, J.C.Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, 58 835-840, DOI: 10.1107/S0108768102011370

A paracetamol-morpholine adduct.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, C.R.Pulham, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2002, 58 1290-1292, DOI: 10.1107/S1600536802018111

4,4-Diphenyl-2,5-cyclohexanedione: four polymorphs and nineteen crystallographically independent molecular conformations.

V.S.S.Kumar, A.Addlagatta, A.Nangia, W.T.Robinson, C.K.Broder, R.Mondal, I.R.Evans, J.A.K.Howard, F.H.Allen, Angew. Chem. ,Int. Ed., 2002, 41 3848-3851, DOI: 3.0.CO;2-L target="_blank">10.1002/1521-3773(20021018)41:20<3848::AID-ANIE3848>3.0.CO;2-L

A new test set for validating predictions of protein-ligand interactions.

J. W. M. Nissink, C. W. Murray, M. J. Hartshorn, M. L. Verdonk, J. C. Cole, R. Taylor, Proteins:Struct. ,Funct. ,Bioinf., 2002, 49 457-471, DOI: 10.1002/prot.10232

Water clusters in organic molecular crystals.

L. Infantes, W. D. S. Motherwell, CrystEngComm, 2002, 4 454-461, DOI: 10.1039/b204934a

Crystal structure prediction of small organic molecules: a second blind test.

W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Dzyabchencko, P. Erk, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, J. P. M. Lommerse, W. T. M. Mooij, S. L. Price, H. Scheraga, B. Schweizer, M. U. Schmidt, B. B. P. van Eijck, P. Verwer D. E. Williams, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 647-661, DOI: 10.1107/S0108768102005669

Influence of dicarboxylic acid structure on tape networks in co-crystals of 2-pyridone.

M.R.Edwards, W.Jones, W.D.S.Motherwell, Crystal Engineering, 2002, 5 25-36, DOI: 10.1016/S1463-0184(02)00008-4

CSDSymmetry: The definitive database of point-group and space-group symmetry relationships in small-molecule crystal structures.

J. W. Yao, J. C. Cole, E. Pidcock, F. H. Allen, J. A. K. Howard, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 640-646, DOI: 10.1107/S0108768102006675

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.

F. H. Allen, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 407-421, DOI: 10.1107/S0108768102004895

Life-science applications of the Cambridge Structural Database.

R. Taylor, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2002, D58 879-888, DOI: 10.1107/S090744490200358X

New software for searching the Cambridge Structural Database and visualising crystal structures.

I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 389-397, DOI: 10.1107/S0108768102003324

The Cambridge Structural Database: a quarter of a million crystal structures and rising.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 380-388, DOI: 10.1107/S0108768102003890

Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data.

H.Nowell, J.P.Attfield, J.C.Cole, P.J.Cox, K.Shankland, S.J.Maginn, W.D.S.Motherwell, New J. Chem., 2002, 26 469-472, DOI: 10.1039/b109494g

World turns to Cambridge database.

S. J. Maginn, Bioinformatics World, 2002, 1 8-10

Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects

A. Bergner, J. Günther, M. Hendlich, G. Klebe, M. Verdonk, Biopolymers, 2002, 61 99-110, DOI: 3.0.CO;2-8 target="_blank">10.1002/1097-0282(2001/2002)61:2<99::AID-BIP10075>3.0.CO;2-8

2001

Reactions of [Os3(CO)10(NCMe)2] with symmetric diynes and their reactivity towards [Co2(CO)8].

A.J.Amoroso, L.P.Clarke, J.E.Davies, J.Lewis, H.R.Powell, P.R.Raithby, G.P.Shields, J. Organomet. Chem., 2001, 635 119-131, DOI: 10.1016/S0022-328X(01)01046-4

Rules governing the crystal packing of mono- and dialcohols.

R. Taylor, C. F. Macrae, Acta Crystallogr. ,Sect. B:Struct. Sci., 2001, B57 815-827, DOI: 10.1107/S010876810101360X

SuperStar: Comparison of CSD and PDB-based interaction fields as a basis for the prediction of protein-ligand interactions.

D. R. Boer, J. Kroon, J. C. Cole, B. Smith, M. L. Verdonk, J. Mol. Biol., 2001, 312 275-285, DOI: 10.1006/jmbi.2001.4901

Crystal engineering in thegem-alkynol family. The key role of water in the structure of 2,3,5,6-tetrabromo-trans-1,4-diethynylcyclohexa-2,5-diene-1,4-diol monohydrate determined by X-ray and neutron diffraction at 150K.

C.Bilton, J.A.K.Howard, N.N.L.Madhavi, G.R.Desiraju, F.H.Allen, C.C.Wilson, Acta Crystallogr. ,Sect. B:Struct. Sci., 2001, 57 560-566, DOI: 10.1107/S0108768101008412

A citation analysis of the Cambridge Crystallographic Data Centre.

J. Redman, P. Willett, F. H. Allen, R. Taylor, J. Appl. Crystallogr., 2001, 34 375-389, DOI: 10.1107/S0021889801003053

General method for the description, visualisation and comparison of metal coordination spheres: geometrical preferences, deformations and interconversion pathways.

J. W. Yao, R. C. B. Copley, J. A. K. Howard, F. H. Allen, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2001, B57 251-260, DOI: 10.1107/S0108768101004141

Nearside-farside analysis of differential cross sections using Jacobi functions of the first and second kinds: Application to Ar + N2 rotationally inelastic scattering.

P. McCabe, J. N. L. Connor, D. Sokolovski, J. Chem. Phys., 2001, 114 5194-5206, DOI: 10.1063/1.1335658

Crystal structure prediction and the Cambridge Structural Database.

W. D. S. Motherwell, Mol. Cryst. Liq. Cryst., 2001, 356 559-567, DOI: 10.1080/10587250108023734

Crystal engineering and chloro-methyl interchange - A CSD analysis.

M. R. Edwards, W. Jones, W. D. S. Motherwell, G. P. Shields, Mol. Cryst. Liq. Cryst., 2001, 356 337-354, DOI: 10.1080/10587250108023713

The relevance of the Cambridge Structural Database to macromolecular crystallography and biological structure.

F. H. Allen, M. L. Verdonk, J. C. Cole, International Tables for X-ray Crystallography, 2001, F

The Cambridge Structural Database.

F. H. Allen, V. J. Hoy, International Tables for X-ray Crystallography, 2001, F

SuperStar: Improved knowledge-based interaction fields for protein binding sites.

M. L. Verdonk, J. C. Cole, P. Watson, V. Gillet, P. Willett, J. Mol. Biol., 2001, 307 841-859, DOI: 10.1006/jmbi.2001.4452

Automatic detection of molecular symmetry in the Cambridge Structural Database.

J. C. Cole, J. W. Yao, G. P. Shields, W. D. S. Motherwell, F. H. Allen, J. A. K. Howard, Acta Crystallogr. ,Sect. B:Struct. Sci., 2001, B57 88-94, DOI: 10.1107/S010876810001380X

2000

Synthesis and incorporation of pyrrole carboxamide nucleosides by DNA polymerases.

D. Loakes, M. J. Guo, D. M. Brown, S. A. Salisbury, C. L. Smith, I. Felix, S. Kumar, S. Nampalli, Nucleosides,Nucleotides Nucleic Acids, 2000, 19 1599-1614, DOI: 10.1080/15257770008045449

Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation.

J. W. M. Nissink, M. L. Verdonk, G. Klebe, J. Comput. -Aided Mol. Des., 2000, 14 787-803, DOI: 10.1023/A:1008109717641

Establishing structural repetivity in systems with interaction interference: crystal engineering in the gem-alkynol family.

N.N.L.Madhavi, C.Bilton, J.A.K.Howard, F.H.Allen, A.Nangia, G.R.Desiraju, New J. Chem., 2000, 24 1-5, DOI: 10.1039/a908233f

The halogen trimer synthon in crystal engineering: low-temperature. X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene.

C.K.Broder, J.A.K.Howard, D.A.Keen, C.C.Wilson, F.H.Allen, R.K.R.Jetti, A.Nangia, G.R.Desiraju, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, 56 1080-1084, DOI: 10.1107/S0108768100011551

Crystal engineering in thegem-alkynol family. Synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O-H...O hydrogen bonds.

C.Bilton, J.A.K.Howard, N.N.L.Madhavi, A.Nangia, G.R.Desiraju, F.H.Allen, C.C.Wilson, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, 56 1071-1079, DOI: 10.1107/S010876810001154X

Crystal engineering in thegem-alkynol family. Interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diols.

N.N.L.Madhavi, G.R.Desiraju, C.Bilton, J.A.K.Howard, F.H.Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, 56 1063-1070, DOI: 10.1107/S0108768100011496

Graph set and packing analysis of H-bonded networks in polyamide structures in the Cambridge Structural Database.

W. D. S. Motherwell, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, B56 857-871, DOI: 10.1107/S0108768100007230

Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organisation.

C. Bilton, J. A. K. Howard, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, B56 849-856, DOI: 10.1107/S0108768100003694

A test of crystal structure prediction of small organic molecules.

J.P.M.Lommerse, W.D.S.Motherwell, H.L.Ammon, J.D.Dunitz, A.Gavezzotti, D.W.M.Hofmann, F.J.J.Leusen, W.T.M.Mooij, S.L.Price, B.Schweizer, M.U.Schmidt, B.P.van Eijck, P.Verwer, D.E.Williams, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, 56 697-714, DOI: 10.1107/S0108768100004584

Visualisation and characterisation of non-covalent networks in molecular crystals: automated assignment of graph set descriptors for symmetric molecules.

W. D. S. Motherwell, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, B56 466-473, DOI: 10.1107/S0108768100001683

The assignment and validation of metal oxidation states in the Cambridge Structural Database.

G. P. Shields, P. R. Raithby, F. H. Allen, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, B56 455-465, DOI: 10.1107/S0108768199015086

Structure correlation study of four-coordinate copper(I) and (II) complexes.

F. H. Allen, W. D. S. Motherwell, G. P. Shields, P. R. Raithby, Acta Crystallogr. ,Sect. B:Struct. Sci., 2000, B56 444-454, DOI: 10.1107/S0108768199016870

1999

Reactions of thioarsines with metal carbonyls: synthesis and structural characterisation of [Fe-2(CO)6(μ-AsMe2)(μ-SPh)], [Fe2Cp2(CO)2(μ-AsPh2)(μ-SPh)], [Mn-2(CO)8(μ-AsPh2)(μ-SPh)] and [Co-3(μ3-S)(μ-AsPh2)(CO)6AsPh3].

G.Conole, J.E.Davies, J.D.King, M.J.Mays, M.McPartlin, H.R.Powell, P.R.Raithby, J. Organomet. Chem., 1999, 585 141-149, DOI: 10.1016/S0022-328X(99)00206-5

A dimroth rearrangement of pyrimidine nucleosides.

D.Loakes, D.M.Brown, S.A.Salisbury, J. Chem. Soc. ,Perkin Trans. 1, 1999, 1333-1337, DOI: 10.1039/a900748b

Visualisation and characterisation of non-covalent networks in molecular crystals: automated assignment of graph set descriptors for asymmetric molecules.

W. D. S. Motherwell, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1999, B55 1044-1056, DOI: 10.1107/S0108768199006497

Carbonyl-carbonyl interactions stabilise the partially allowed Ramachandran conformations of asparagine and aspartic acid.

C. M. Deane, F. H. Allen, R. Taylor, T. L. Blundell, Prot. Eng. Des. Select., 1999, 12 1025-1028, DOI: 10.1093/protein/12.12.1025

When is a polymorph not a polymorph? Helical trimeric O-H...O synthons in trans-1,4-diethynylcyclohexane-1,4-diol.

C.Bilton, J.A.K.Howard, N.N.L.Madhavi, A.Nangia, G.R.Desiraju, F.H.Allen, C.C.Wilson, Chem. Commun., 1999, 1675-1676, DOI: 10.1039/a905025f

The Cambridge Structural Database - from raw data to applications.

S. J. Maginn, Scientific Data Management, 1999, 3 24-31

The packing density in proteins: Standard radii and volumes.

J. Tsai, R. Taylor, C. Chothia, M. Gerstein, J. Mol. Biol., 1999, 290 253-266, DOI: 10.1006/jmbi.1999.2829

Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries. In "Rational Drug Design: Novel methodology and practical applications".

G. Jones, P. Willett, R. C. Glen, A. R. Leach, R. Taylor, ACS Symposium Series 719, 1999, 271-291, DOI: 10.1021/bk-1999-0719.ch018

SuperStar: A knowledge-based approach for identifying interaction sites in proteins.

M. L. Verdonk, J. C. Cole, R. Taylor, J. Mol. Biol., 1999, 289 1093-1108, DOI: 10.1006/jmbi.1999.2809

Crystallographic databases and knowledge bases in materials design in "Implications of Molecular and Materials Structure for New Technologies".

F. H. Allen, G. P. Shields, NATO Science Series E: Applied Sciences, 1999, 360 291-302

The Development and Application of Knowledge-Based Approaches to Molecular Design

R. Taylor, F. H. Allen, I. J. Bruno, J. C. Cole, M. Kessler, J. P. M. Lommerse, M. L. Verdonk, Cryst. Eng. :From Molecules and Crystals to Materials, 1999, 538 243-260

Crystal structure prediction and the Cambridge Structural Database.

W. D. S. Motherwell, Nova Acta Leopoldina, 1999, 79 89-98

Systematic analysis of the probabilities of formation of bimolecular hydrogen-bonded ring motifs in organic crystal structures.

F. H. Allen, W. D. S. Motherwell, P. R. Raithby, G. P. Shields, R. Taylor, New J. Chem., 1999, 23 25-34, DOI: 10.1039/a807212d

The development, status and scientific impact of crystallographic databases.

F.H. Allen, Crystallography Across the Sciences, 1999,

1998

Cyclopropylcarboxamidinium chloride.

J.Barker, H.R.Powell, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1998, 54 1189-1191, DOI: 10.1107/S0108270197018829

Mechanistic and synthetic aspects of stereoselective reactions of lithium derivatives of chiral phosphine oxides: X-ray crystal structure of (1R*,2S*,1 ' S*.2 'R*)-1-(1'-diphenylphosphinoyl-2'-phenylpropyl)-2- phenylsulfanylcyclohexan-1-ol.

C.Gueguen, P.O'Brien, H.R.Powell, P.R.Raithby, S.Warren, J. Chem. Soc. ,Perkin Trans. 1, 1998, 3405-3417, DOI: 10.1039/a805354e

S-benzylisothiouronium chloride.

J.Barker, H.R.Powell, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1998, 54 2019-2021, DOI: 10.1107/S0108270198008166

13C CPMAS NMR spectroscopy as a probe for porphyrin-porphyrin and host-guest interactions in the solid state.

N.Bampos, M.R.Prinsep, Heyong He, A.Vidal-Ferran, A.Bashall, M.McPartlin, H.Powell, J.K.M.Sanders, J. Chem. Soc. ,Perkin Trans. 2, 1998, 715-723, DOI: 10.1039/a704492e

A thymine-like base analogue forms wobble pairs with adenine in a Z-DNA duplex.

G. S. Schuerman, L. Van Meervelt, D. Loakes, D. M. Brown, P. Kong Thoo, P. Lon, M. H.Moore, S. A. Salisbury, J. Mol. Biol., 1998, 282 1005-1011, DOI: 10.1006/jmbi.1998.2080

Cyclisation and rearrangement of N4-acylaminodeoxycytidines.

D.Loakes, D.M.Brown, S.A.Salisbury, Tetrahedron Lett., 1998, 39 3865-3868, DOI: 10.1016/S0040-4039(98)00634-0

Use of the Cambridge Structural Database to study non-covalent interactions: Towards a knowledge-base of intermolecular interactions.

J. C. Cole, J. P. M. Lommerse, R. S. Rowland, R. Taylor, F. H. Allen, Struct. -Based Drug Discov. :An Overview, 1998, 352 113-124, DOI: 10.1007/978-94-015-9028-0_11

The Cambridge Structural Database System: Conformational analysis from crystallographic data.

F. H. Allen, N. A. Pitchford, Structure-Based Drug Design: Experimental and Computational Approaches, 1998, 352 15-26, DOI: 10.1007/978-94-015-9028-0_2

Relationships between experiment and theory in the study of intermolecular interactions.

F. H. Allen, Intermolecular Interactions, 1998, 111-120, DOI: 10.1007/978-1-4615-4829-4_10

The Cambridge Structural Database System.

F. H. Allen, V. J. Hoy, Encyclopaedia of Computational Chemistry, 1998, 1 155-167

Directional preferences of intermolecular contacts to hydrophobic groups.

J. C. Cole, R. Taylor, M. L. Verdonk, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 1998, D54 1183-1193, DOI: 10.1107/S0907444998008932

The development, status and scientific impact of crystallographic databases.

F. H. Allen, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1998, A54 758-771, DOI: 10.1107/S0108767398010563

Systematic analysis of metal coordination sphere geometry from crystallographic data: a general method for detecting geometrical preferences, deformations and interconversion pathways.

J. A. K. Howard, R. C. B. Copley, J. W. Yao, F. H. Allen, Chem. Commun., 1998, 2175-2176, DOI: 10.1039/a806820h

Crystallographic databases and their use for studying intermolecular interactions.

N. A. Pitchford, R. Taylor, Designing Bioactive Molecules, 1998,

Probabilities of formation of bimolecular cyclic hydrogen-bonded motifs in organic crystal structures: a systematic database study.

F. H. Allen, P. R. Raithby, G. P. Shields, R. Taylor, Chem. Commun., 1998, 1043-1044, DOI: 10.1039/a801424h

Hydrogen-bonded interactions of thiocyanate ions: statistical and quantum-chemical analyses.

J. P. M. Lommerse, J. C. Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 1998, B54 316-319, DOI: 10.1107/S0108768197014602

Carbonyl-carbonyl interactions can be competitive with hydrogen bonds.

F. H. Allen, C. A. Balham, J. P. M. Lommerse, P. R. Raithby, Acta Crystallogr. ,Sect. B:Struct. Sci., 1998, B54 320-329, DOI: 10.1107/S0108768198001463

1997

Phosphorus-oxygen bond formation on organo-capped tricobalt centres via phosphorus-hydrogen or phosphorus-phosphorus bond scission.

G.A.Acum, M.J.Mays, P.R.Raithby, H.R.Powell, G.A.Solan, J. Chem. Soc. ,Dalton Trans., 1997, 3427-3434, DOI: 10.1039/a702669b

Syntheses, structures and electrochemistry of [CuL1(L-R)]BF4[L-1=3-{2,5-dimethoxyphenyl) 1-(2-pyridyl)pyrazole; L-R=tris(3-arylpyrazolyl)hydroborate] and [CuL1;(2)][BF4](2). Effects of graphitic interactions on the stability of an aryl radical cation.

M.A.Halcrow, E.J.L.McInnes, F.E.Mabbs, I.J.Scowen, M.McPartlin, H.R.Powell, J.E.Davies, J. Chem. Soc. ,Dalton Trans., 1997, 4025-4035, DOI: 10.1039/a700317j

New ionophoric calix[4]diquinones: coordination chemistry, electrochemistry, and X-ray crystal structures.

P.D.Beer, P.A.Gale, Zheng Chen, M.G.B.Drew, J.A.Heath, M.I.Ogden, H.R.Powell, Inorg. Chem., 1997, 36 5880-5893, DOI: 10.1021/ic9704851

Representation and searching of carbohydrate structures using graph-theoretic techniques.

I. J. Bruno, N. M. Kemp, P. J. Artymiuk, P. Willet, Carbohydr. Res., 1997, 304 61-67, DOI: 10.1016/S0008-6215(97)00196-1

Investigation of the configurational stability of lithiated phosphine oxides using the Hoffmann test: X-ray structures of (2S(*),3S(*),4R(*))2-(N,N-dibenzylamino)-4-diphenylphosphinoyl-1-phenylpentan-3-ol and (2S(*),4S(*))-2-(N,N-dibenzylamino)-4-diphenylphinoyl-1-phenylpentan-3-one.

P.O'Brien, H.R.Powell, P.R.Raithby, S.Warren, J. Chem. Soc. ,Perkin Trans. 1, 1997, 1031-1039, DOI: 10.1039/a606720d

On the hydrogen bonding abilities of phenols and anisoles.

I. Nobeli, S. L. Yeoh, S. L. Price, R. Taylor, Chem. Phys. Lett., 1997, 280 196-202, DOI: 10.1016/S0009-2614(97)01117-2

IsoStar: A library of information about nonbonded interactions.

I. J. Bruno, J. C. Cole, J. P. M. Lommerse, R. S. Rowland, R. Taylor, M. L. Verdonk, J. Comput. -Aided Mol. Des., 1997, 11 525-537, DOI: 10.1023/A:1007934413448

Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles.

I. Nobeli, S. L. Price, J. P. M. Lommerse, R. Taylor, J. Comput. Chem., 1997, 18 2060-2074, DOI: 3.0.CO;2-S target="_blank">10.1002/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S

Conformational analysis of 14- and 16-membered unsaturated tetraoxa-, thia- and selena-macrocylic ligands.

P. R. Raithby, G. P. Shields, F. H. Allen, Struct. Chem., 1997, 8 385-407, DOI: 10.1007/BF02311698

Hydrogen bonding properties of nitro-O atoms: a combined crystallographic database andab initiomolecular orbital study.

F. H. Allen, C. A. Baalham, J. P. M. Lommerse, E. Sparr, P. R. Raithby, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 1017-1024, DOI: 10.1107/S0108768197010239

Directional properties of nitro...halogen interactions: a combined database andab initiomolecular orbital study.

F. H. Allen, J. P. M. Lommerse, V. J. Hoy, J. A. K. Howard, G. R. Desiraju, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 1006-1016, DOI: 10.1107/S0108768197010227

The bi-loop: a new general four-stranded DNA motif.

S. A. Salisbury, S. E. Wilson, H. R. Powell, O. Kennard, P. Lubini, G. M. Sheldrick, N. Escaja, E. Alazzouzi, A. Grandas, E. Pedroso, Proc. Nat. Acad. Sci. USA, 1997, 94 5515-5518, DOI: 10.1073/pnas.94.11.5515

Stability and structure of DNA oligonucleotides containing non-specific base analogues.

D.Loakes, F.Hill, D.M.Brown, S.A.Salisbury, J. Mol. Biol., 1997, 270 426-435, DOI: 10.1006/jmbi.1997.1129

Distribution of molecular centres in crystallographic unit cells.

W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 726-736, DOI: 10.1107/S0108768197005442

Crystal engineering and correspondence between molecular and crystal structures: Are 2- and 3-aminophenol anomalous?

F.H.Allen, V.J.Hoy, J.A.K.Howard, V.R.Thalladi, G.R.Desiraju, C.C.Wilson, G.J.McIntyre, J. Am. Chem. Soc., 1997, 119 3477-3480, DOI: 10.1021/ja964254p

Conformational analysis of macrocyclic ether ligands. II. 1,4,7,10,13-pentaoxacyclopentadecane and 1,4,7,10,13-pentathiacyclopentadecane.

P. R. Raithby, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 476-489, DOI: 10.1107/S0108768196015303

Conformational analysis of macrocyclic ether ligands. I. 1,4,7,10-tetraoxacyclododecane and 1,4,7,10-tetrathiacyclododecane.

P. R. Raithby, G. P. Shields, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 241-251, DOI: 10.1107/S0108768196013663

Hydrogen-bond acceptor and donor properties of divalent sulphur (Y-S-ZandR-S-H).

F. H. Allen, C. M. Bird, R. S. Rowland, P. R. Raithby, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 696-701, DOI: 10.1107/S0108768197002644

Resonance-induced hydrogen-bonding at sulphur acceptors in R1,R2C=S and R1CS2-systems.

F. H. Allen, C. M. Bird, R. S. Rowland, P. R. Raithby, Acta Crystallogr. ,Sect. B:Struct. Sci., 1997, B53 680-695, DOI: 10.1107/S0108768197002656

The design of a SHG-active crystal, 4-iodo-4'-nitrobiphenyl. The role of supramolecular synthons.

J.A.R.P.Sarma, F.H.Allen, V.J.Hoy, J.A.K.Howard, R.Thaimattam, K.Biradha, G.R.Desiraju, Chem. Commun., 1997, 101-102, DOI: 10.1039/a605044a

Hydrogen bonding of carbonyl, ether and ester oxygen atoms with alkanol hydroxyl groups.

J. P. M.Lommerse, S. L. Price, R. Taylor, F. H. Allen, J. Comput. Chem., 1997, 18 757-780, DOI: 3.0.CO;2-R target="_blank">10.1002/(SICI)1096-987X(19970430)18:6<757::AID-JCC3>3.0.CO;2-R

Development and validation of a genetic algorithm for flexible docking.

G. Jones, P. Willett, R. C. Glen, A. R. Leach, R. Taylor, J. Mol. Biol., 1997, 267 727-748, DOI: 10.1006/jmbi.1996.0897

Characterising non-covalent interactions with the Cambridge Structural Database.

J. P. M. Lommerse, R. Taylor, J. Enzyme Inhib. Med. Chem., 1997, 11 223-229, DOI: 10.3109/14756369709027653

Organic fluorine hardly ever accepts hydrogen bonds.

J. D. Dunitz, R. Taylor, Chem. -Eur. J., 1997, 3 89-98, DOI: 10.1002/chem.19970030115

The Cambridge Structural Database: Current Status.

F. H. Allen, Trans. Am. Crystallogr. Assoc., 1997, 32 1-6

The nature and geometry of intermolecular interactions: combination of 3D database information with theoretical tools.

J.P.M.Lommerse, R.Taylor, F.H.Allen, S.L.Price, Computer-Assisted Lead Finding and Optimization, 1997,

1996

Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles.

M.A.Halcrow, H.R.Powell, M.J.Duer, Acta Crystallogr. ,Sect. B:Struct. Sci., 1996, 52 746-752, DOI: 10.1107/S0108768196005204

Isopropylamidinium chloride.

J.Barker, H.R.Powell, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1996, 52 2307-2309, DOI: 10.1107/S0108270196002843

Benzamidine.

J.Barker, P.R.Phillips, M.G.H.Wallbridge, H.R.Powell, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1996, 52 2617-2619, DOI: 10.1107/S0108270196006282

Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. IV. Cyclooctane and related unsaturated and heterocyclic rings.

F. H. Allen, J. A. K. Howard, N. A. Pitchford, Acta Crystallogr. ,Sect. B:Struct. Sci., 1996, B52 882-891, DOI: 10.1107/S0108768196007409

The hydrogen bond C-H donor and pi-acceptor characteristics of three-membered rings.

F. H. Allen, J. P. M. Lommerse, V. J. Hoy, J. A. K. Howard, G. R. Desiraju, Acta Crystallogr. ,Sect. B:Struct. Sci., 1996, B52 734-745, DOI: 10.1107/S0108768196005319

Conformational analysis from crystallographic data using conceptual clustering.

D. Conklin, S. Fortier, J. I. Glasgow, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1996, B52 535-549, DOI: 10.1107/S010876819501696X

Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques.

F. H. Allen, S. E. Harris, R. Taylor, J. Comput. -Aided Mol. Des., 1996, 10 247-254, DOI: 10.1007/BF00355046

First neutron diffraction analysis of an O-H...pi hydrogen bond: 2-ethynyl-adamantan-2-ol.

F.H.Allen, J.A.K.Howard, V.J.Hoy, G.R.Desiraju, D.S.Reddy, C.C.Wilson, J. Am. Chem. Soc., 1996, 118 4081-4084, DOI: 10.1021/ja954057a

The nature and geometry of intermolecular interactions between halogens and oxygen or nitrogen.

J. P. M. Lommerse, A. J. Stone, R. Taylor, F. H. Allen, J. Am. Chem. Soc., 1996, 118 3108-3116, DOI: 10.1021/ja953281x

Supramolecular synthons in crystal engineering. Structure simplification, synthon robustness and supramolecular retrosynthesis.

V.R.Thalladi, B.S.Goud, V.J.Hoy, F.H.Allen, J.A.K.Howard, G.R.Desiraju, Chem. Commun., 1996, 401-402, DOI: 10.1039/cc9960000401

Applications of the Cambridge Structural Database in the study of non-covalent interactions.

F. H. Allen, Crystallography of Supramolecular Compounds, 1996, 55-66, DOI: 10.1007/978-94-009-1692-0_5

Knowledge acquisition from crystallographic databases: applications in molecular modelling, crystal engineering and structural chemistry.

F. H. Allen, Fundamental Principles of Molecular Modeling, 1996,

Intermolecular nonbonded contact distances in organic crystal structures: comparison with distances expected from van der Waals radii.

R. S. Rowland, R. Taylor, J. Phys. Chem., 1996, 100 7384-7391, DOI: 10.1021/jp953141+

Formation of (C.G)*G triplets in a B-DNA duplex with overhanging bases.

D. Vlieghe, L. Van Meervelt, A. Dautant, B. Gallois, G. Précigoux, O. Kennard, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 1996, D52 766-775, DOI: 10.1107/S0907444996003216

Crystal structure of d(AT)2and sequence-specific DNA-protein recognition.

D. Vlieghe, L. Van Meervelt, A. Dutant, B. Gallois, G. Précigoux, O. Kennard, Science, 1996, 273 289-293, DOI: 10.1126/science.273.5282.1702

The Cambridge Structural Database (CSD): current activities and future plans.

D. G. Watson, J. Res. Natl. Stand. Technol., 1996, 101 227-229, DOI: 10.6028/jres.101.024

How the Cambridge Structural Database obtains its information.

D. G. Watson, J. Res. Natl. Stand. Technol., 1996, 101 361-363, DOI: 10.6028/jres.101.038

1995

Direct observation of two base-pairing modes of a cytosine-thymine analogue with guanosine in a DNA Z-form duplex: significance for base analogue mutagenesis.

M. H. Moore, L. Van Meervelt, S. A. Salisbury, P. K. T. Lin, D. M. Brown., J. Mol. Biol., 1995, 251 665-673, DOI: 10.1006/jmbi.1995.0463

Space groups rare for organic structures. III. Symmorphism and inherent molecular symmetry. Errata.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1995, A51 94, DOI: 10.1107/S0108767394011463

Two methylated ribonucleosides: 3-methyluridine and 1-methylinosine.

B.L.Partridge, C.E.Pritchard, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1995, 51 1929-1932, DOI: 10.1107/S0108270195003933

Response to comment on "The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical compounds".

P. A. Bath, A. R. Poirette, P. Willett, F. H. Allen, J. Chem. Inf. Comput. Sci., 1995, 35 1081-1081, DOI: 10.1021/ci00028a021

Knowledge acquisition from crystallographic databases.

F. H. Allen, C. M. Bird, I. J. Bruno, O. Johnson, N. S. Stewart, The first European conference on computational chemistry, 1995, 647-666, DOI: 10.1063/1.47777

Crystal and molecular structure of 3,5-cycloheptadienyl-3,5-dinitrobenzoate.

F.H.Allen, J.A.K.Howard, N.A.Pitchford, P.G.Steel, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1995, 51 1946-1948, DOI: 10.1107/S0108270195003957

Correlation of hydrogen-bond acceptor properties of nitrogen with the geometry of the N(sp2)→N(sp3) transition: reaction pathway for the protonation of nitrogen.

F. H. Allen, C. M. Bird, R. S. Rowland, S. E. Harris, C. H. Schwalbe, Acta Crystallogr. ,Sect. B:Struct. Sci., 1995, B51 1068-1081, DOI: 10.1107/S0108768195004800

The Molecular Information File (MIF): core specifications of a new standard file format for chemical data.

F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall, J. Chem. Inf. Comput. Sci., 1995, 35 412-427, DOI: 10.1021/ci00025a009

The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical compounds.

P. A. Bath, A. R. Poirette, P. Willett, F. H. Allen, J. Chem. Inf. Comput. Sci., 1995, 35 714-716, DOI: 10.1021/ci00026a007

Angular spectroscopy: rapid visualization of three-dimensional substructure dissimilarity using valence angle and torsional descriptors.

F. H. Allen, P. A. Bath, P. Willett, J. Chem. Inf. Comput. Sci., 1995, 35 261-271, DOI: 10.1021/ci00024a016

Bond length relationships in diazo and diazonium compounds.

F. H. Allen, S. E. Harris (nee Garner), Acta Crystallogr. ,Sect. B:Struct. Sci., 1995, B51 378-381, DOI: 10.1107/S010876819401195X

A systematic study of coordinate precision from X-ray structure analyses. II. Predictive estimates of esd's for the general atom case.

F. H. Allen, J. C. Cole, J. A .K. Howard, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1995, A51 112-121, DOI: 10.1107/S0108767394007622

A systematic study of coordinate precision from X-ray structure analyses. I. Descriptive statistics and predictive estimates of esd's for carbon atoms.

F. H. Allen, J. C. Cole, J. A. K. Howard, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1995, A51 95-111, DOI: 10.1107/S0108767394007609

Search and research using databases of small molecule structures.

F. H. Allen, P. Willett, The Biochemist, 1995, 17 30-34

Knowledge representation tools for molecular scene analysis.

J. I. Glasgow, S. Fortier, D. Conklin, F. H. Allen, L. Leherte, in, Proc. 28th Hawaii Int. Conf. of Systems Sciences: Computer Tools for Molecular Modelling, 1995, 5 217-226, DOI: 10.1109/HICSS.1995.375335

DNA structure

O. Kennard, S. A. Salisbury, Molecular Biology and Biotechnology: A Comprehensive Desk Reference, 1995,

High-resolution structure of a DNA helix forming (C.G)*G base triplets.

L. Van Meervelt, D. Vlieghe, A. Dautant, B. Gallois, G. Précigoux, O. Kennard, Nature (London), 1995, 374 742-744, DOI: 10.1038/374742a0

Self-association of a DNA loop creates a quadruplex: crystal structure of d(GCATGCT) at 1.8 Å resolution.

G. A. Leonard, Shude Zhang, M. R. Peterson, S. J. Harrop, J. R. Helliwell, W. B. T. Cruse, B. L. d’Estaintot, O. Kennard, T. Brown, W. N. Hunter, Structure (Cambridge,MA,U. S. ), 1995, 3 335-340, DOI: 10.1016/S0969-2126(01)00165-4

2,6-Dichlorophenylguanidinum chloride.

J.Barker, H.R.Powell, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1995, 51 1714-1716, DOI: 10.1107/S0108270195002150

1994

The structural chemistry of triple-bonded functional groups.

F. H. Allen, S. E. Garner, Triple Bonded Functional Groups, 1994, 109-151, DOI: 10.1002/0470024771.ch2

Molecular recognition via iodo...nitro and iodo...cyano interactions: crystal structures of the 1:1 complexes of 1,4-diiodobenzene with 1,4-dinitrobenzene and 7,7,8,8- tetracyanoquinodimethane (TCNQ).

F. H. Allen, B. S. Goud, V. J. Hoy, J. A. K. Howard, G. R. Desiraju, Chem. Commun., 1994, 2729-2730, DOI: 10.1039/C39940002729

Similarity searching in files of three-dimensional chemical structures: comparison of fragment based measures of shape similarity.

P. A. Bath, P. Willett, F. H. Allen, J. Chem. Inf. Comput. Sci., 1994, 34 141-147, DOI: 10.1021/ci00017a017

Shape information from critical point analysis of calculated electron-density maps: applications to DNA - drug systems.

L. Leherte, F. H. Allen, J. Comput. -Aided Mol. Des., 1994, 8 257-272, DOI: 10.1007/BF00126744

Molecular scene analysis: application of a topological approach to the automated interpretation of protein electron-density maps.

L. Leherte, S. Fortier, J. Glasgow, F. H. Allen, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 1994, D50 155-166, DOI: 10.1107/S0907444993011345

Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. III.endo-Unsaturated seven-membered rings.

F. H. Allen, S. E. Garner, J. A. K. Howard, N. A. Pitchford, Acta Crystallogr. ,Sect. B:Struct. Sci., 1994, B50 395-404, DOI: 10.1107/S010876819400090X

Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. II.exo-Unsaturated and heterocyclic seven-membered rings.

F. H. Allen, J. A .K. Howard, N. A. Pitchford, J. G. Vinter, Acta Crystallogr. ,Sect. B:Struct. Sci., 1994, B50 382-395, DOI: 10.1107/S0108768194000911

Typical interatomic distances in organic compounds and organometallic compounds and coordination complexes of the d- and f-block metals.

A. G. Orpen, L. Brammer, F. H. Allen, O. Kennard, D. G. Watson, R. Taylor, Structure Correlation, Volume 1, 1994, 752-858, DOI: 10.1002/9783527616091.app1

Statistical and numerical methods of data analysis

R. Taylor, F. H. Allen, Structure Correlation, Volume 1, 1994, 111-161, DOI: 10.1002/9783527616091.ch04

Crystallographic databases: search and retrieval of information from the Cambridge Structural Database.

F. H. Allen, O. Kennard, D. G. Watson, Structure Correlation, Volume 1, 1994, 71-110, DOI: 10.1002/9783527616091.ch03

Editorial: Acta Crystallographica, Section B

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1994, B50 1-3, DOI: 10.1107/S0108768193011176

Structure of a mispaired RNA double helix at 1.6Å resolution and implications for the prediction of RNA secondary structure.

W. B. T. Cruse, P. Saludjian, E. Biala, P. Strazewski, T. Prange, O. Kennard, Proc. Nat. Acad. Sci. USA, 1994, 91 4160-4164, DOI: 10.1073/pnas.91.10.4160

1993

The Cambridge structural database: current developments and future directions.

P. R. Edgington, Crystallographic Computing 6, 1993,

Kitajgorodskij's categories. Corrigenda.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1993, A49 590, DOI: 10.1107/S0108767393001114

Kitajgorodskij's categories.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1993, A49 210-212, DOI: 10.1107/S0108767392008055

Space groups rare for organic structures. III. Symmorphism and inherent molecular symmetry.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1993, A49 795-806, DOI: 10.1107/S0108767393003319

Stereochemical and conformational classification of the hexopyranose sugars using numerical clustering methods.

F. H. Allen, S. Fortier, Acta Crystallogr. ,Sect. B:Struct. Sci., 1993, B49 1021-1031, DOI: 10.1107/S0108768193008353

Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. I. Cycloheptane.

F. H. Allen, J. A. K. Howard, N. A. Pitchford, Acta Crystallogr. ,Sect. B:Struct. Sci., 1993, B49 910-928, DOI: 10.1107/S0108768193004896

The Cambridge Crystallographic Data Centre, UK.

O. Kennard F. H. Allen, International Antiviral News, 1993, 1 150-151

An integrated approach to 2-D and 3-D similarity searching for the Cambridge Structural Database.

E. M. Mitchell, F. H. Allen, G. F. Mitchell, R. S. Rowland, Chemical Structures 2(Ed. W. A. Warr), 1993, 359-376

Molecular scene analysis: the integration of direct-methods and artificial-intelligence strategies for solving protein crystal structures.

S. Fortier, I. Castleden, J. Glasgow, D. Conklin, C. Walmsley, L. Leherte, F. H. Allen, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 1993, D49 168-178, DOI: 10.1107/S090744499200917X

Pharmacophoric pattern matching in files of three-dimensional chemical structures: characterization and use of generalized torsion angle screens.

A. R. Poirette, P. Willett, F. H. Allen, J. Mol. Graphics, 1993, 11 2-14, DOI: 10.1016/0263-7855(93)85001-7

From data to knowledge - the use of the Cambridge Structural Database in studying molecular interactions.

O. Kennard, Supramol. Chem., 1993, 1 277-295, DOI: 10.1080/10610279308035171

3-D searching and numerical analyses applied to files of crystallographic data: methodologies, examples and integration with 1-D and 2-D techniques.

F. H. Allen, O. Kennard, J. J. Galloy, O. Johnson, D. G. Watson, Chemical Structures 2(Ed. W. A. Warr), 1993, 343-358

DNA-drug interactions.

O. Kennard, Pure Appl. Chem., 1993, 65 1213-1222

Oligonucleotide X-ray structure in the study of conformation and interactions of nucleic acids.

O. Kennard, S. A. Salisbury, J. Biol. Chem., 1993, 268 10701-10704

3D search and research using the Cambridge Structural Database.

F. H. Allen, O. Kennard, Chem. Des. Automat. News, 1993, 8 31-37

1992

Eclipsed conformations of 1,1,2-trisubstituted single bonds with space-demanding substituents. Examples from X-ray diffraction structure determinations.

J. E. Anderson, D. G. Watson, J. Am. Chem. Soc., 1992, 114 1517-1518, DOI: 10.1021/ja00030a078

Molecular scene analysis: crystal structure determination through imagery.

J. I. Glasgow, S. Fortier, F. H. Allen, Artificial Intelligence and Molecular Biology, 1992,

Typical interatomic distances: organometallic compounds and complexes.

A. G. Orpen, L. Brammer, F. H. Allen, O. Kennard, D. G .Watson, R. Taylor, International Tables for X-ray Crystallography, 1992, 707-791

Typical interatomic distances: organic compounds.

F. H. Allen, R. Taylor, D. G. Watson, O. Kennard, A. G. Orpen, International Tables for X-ray Crystallography, 1992, 685-706

Discovery of spatial concepts in crystallographic databases.

D. Conklin, S. Fortier, J. Glasgow, F. H. Allen, Proceedings of the ML 92 Workshop on Machine Discovery, 1992, 111-116

Similarity searching in databases of three-dimensional molecules and macromolecules.

P. J. Artymiuk, P. A. Bath, H. M. Grindley, C. A. Pepperrell, A. R. Poirrette, D. W. Rice, D. A. Thorner, D. A. Wild, P. Willett, F. H. Allen, R. Taylor, J. Chem. Inf. Comput. Sci., 1992, 32 617-630, DOI: 10.1021/ci00010a007

Structural Basis of DNA Mutagenesis.

T. Brown, O. Kennard, Curr. Opin. Struct. Biol., 1992, 2 354-360, DOI: 10.1016/0959-440X(92)90225-V

Retrieval and analysis of precise structural data from crystallographic databases.

F. H. Allen, Accurate Molecular Structures, 1992, 355-378

1991

Electronic submission and publication of structural results inActa Crystallographica.

F. H. Allen, C. E. Bugg, E. N. Maslen, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1991, C47 2263-2265, DOI: 10.1107/S010827019109995X

Stereoelectronic effects at carboxylate oxygen: similar basicity of the E and Z lone pairs in solution.

F. H. Allen, A. J. Kirby, J. Am. Chem. Soc., 1991, 113 8829-8831, DOI: 10.1021/ja00023a035

Crystal and molecular structure determination through imagery.

J. I. Glasgow, S. Fortier, F. H. Allen, in, Proc. 7th IEEE Conf. on AI Applications, 1991, 98-105

Automated conformational analysis from crystallographic data. 6. Principal component analysis forn-membered carbocyclic rings (n=4,5,6). Symmetry considerations and correlations with ring-puckering parameters.

F. H. Allen, M. J. Doyle, T. P. E. Auf der Heyde, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 412-424, DOI: 10.1107/S0108768190014161

Automated conformational analysis from crystallographic data. 5. Recognition of special positions in conformational space in symmetry-modified clustering algorithms.

F. H. Allen, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 404-412, DOI: 10.1107/S0108768190014094

Automated conformational analysis from crystallographic data. 4. Statistical descriptors for a distribution of torsion angles.

F. H. Allen, O. Johnson, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 62-67, DOI: 10.1107/S0108768190010382

Automated conformational analysis from crystallographic data. 3. 3D Pattern recognition within the Cambridge Structural Database System: Implementation and practical examples.

F. H. Allen, M. J. Doyle, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 50-61, DOI: 10.1107/S0108768190010370

Automated conformational analysis from crystallographic data. 2. Symmetry-modified Jarvis-Patrick and complete-linkage clustering algorithms for 3D pattern recognition.

F. H. Allen, M. J. Doyle, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 41-49, DOI: 10.1107/S0108768190010369

Automated conformational analysis from crystallographic data. 1. A symmetry-modified single-linkage clustering algorithm for 3D pattern recognition.

F. H. Allen, M. J. Doyle, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 1991, B47 29-40, DOI: 10.1107/S0108768190010357

The design of a knowledge-based system for crystal structure determination.

S. Fortier, J. I. Glasgow, F. H. Allen, Direct Methods of Solving Crystal Structures, 1991, 435-440, DOI: 10.1007/978-1-4899-3692-9_47

Pharmacophoric pattern matching in files of three-dimensional chemical structures: Characterization and use of generalized valence angle screens.

A. R. Poirette, P. Willett, F. H. Allen, J. Mol. Graphics, 1991, 9 203-217, DOI: 10.1016/0263-7855(91)80013-P

The crystallographic information file (CIF): a new standard archive file for crystallography.

S. R. Hall, F. H. Allen, I. D. Brown, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1991, A47 655-685, DOI: 10.1107/S010876739101067X

The development of versions 3 and 4 of the Cambridge Structural Database system.

F. H. Allen, J. E. Davies, J. J. Galloy, O. Johnson, O. Kennard, C. F. Macrae, E. M. Mitchell, G. F. Mitchell, J. M. Smith, D. G. Watson, J. Chem. Inf. Comput. Sci., 1991, 31 187-204, DOI: 10.1021/ci00002a004

DNA-drug interactions: the crystal structures of d(TGTACA) and d(TGATCA) complexed with Daunomycin.

C. M. Nunn, L. Van Meervelt, S. Zhang, M. H. Moore, O. Kennard, J. Mol. Biol., 1991, 222 167-177, DOI: 10.1016/0022-2836(91)90203-I

Einkristall-Röntgenstrukturanalysen von Oligonucleotiden und Oligonucleotid-Wirkstoff-Komplexen (Single-crystal X-ray studies of oligonucleotides and oligonucleotide-drug complexes).

W. N. Hunter, O. Kennard, Angew. Chem., 1991, 103 1254-1277, DOI: 10.1002/ange.19911031007

3'/5'-regioselectivity of introduction of the 9-fluorenyl-methoxycarbonyl group to 2"-O tetrahydropyran-2-yl and 2'o-(4-methoxytetrahydrpyran-4-yl-)-nucleosides: useful intermediates for solid phase-RNA-synthesis.

C.Lehmann, Yao-Zhong Xu, C.Christodoulou, M.J.Gait, L.Van Meervelt, M.Moore, O.Kennard, Nucleos. Nucleot., 1991, 10 1599-1614

1990

Space groups rare for organic structures. II. Analysis by arithmetic crystal class.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1990, A46 742-754, DOI: 10.1107/S0108767390004901

Preferred Interaction Patterns from Crystallographic Databases

R. Scott Rowland, Frank H. Allen, W. Michael Carson, Charles E. Bugg, Crystallographic and Modeling Methods in Molecular Design, 1990, 229-253, DOI: 10.1007/978-1-4612-3374-9_16

The Cambridge Structural Database in molecular modelling: systematic conformational analysis from crystallographic data.

Frank H. Allen, Michael J. Doyle, Crystallographic and Modeling Methods in Molecular Design, 1990, 211-228, DOI: 10.1007/978-1-4612-3374-9_15

Knowledge acquisition from crystallographic databases: towards a knowledge-based approach to molecular scene analysis.

F. H. Allen, R. S. Rowland, S. Fortier, J. I. Glasgow, Tetrahedron Computer Methodology, 1990, 3 757-774, DOI: 10.1016/0898-5529(90)90172-5

The Cambridge Structural Database System.

E. M. Mitchell, F. H. Allen, O. Kennard, Chemical Information Systems: Beyond the Structure Diagram, 1990, 61-80

The structure of base-pair mismatches and the continuum of DNA conformations.

O. Kennard, Molecular mechanisms in DNA replication and recombination, 1990, 93-103

Molecular and crystal structure of d(CGCGmo4CG): N4-Methoxycytosine-Guanine base pairs in Z-DNA.

L. Van Meervelt, M. H. Moore, P. K. T. Lin, D. M. Brown, O. Kennard, J. Mol. Biol., 1990, 216 773-781, DOI: 10.1016/0022-2836(90)90398-6

1989

When local crowding reinforces an anomeric effect.

J. E. Dubois, A. Cossé-Barbi, D. G. Watson, Tetrahedron Lett., 1989, 30 167-170, DOI: 10.1016/S0040-4039(00)95148-7

Anomeric effects in carbohydrates: non-equivalence of endocyclic oxygen lone pairs.

A. Cossé-Barbi, D. G. Watson, J. E. Dubois, Tetrahedron Lett., 1989, 30 163-166, DOI: 10.1016/S0040-4039(00)95147-5

Statistical descriptors in crystallography: Report of the IUCr subcommittee on statistical descriptors.

D. Schwarzenbach, S. C. Abrahams, H. D. Flack, W. Gonschorek, Th. Hahn, K. Huml, R. E. Marsh, E. Prince, B. E. Robertson, J. S. Rollett, A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1989, A45 63-75, DOI: 10.1107/S0108767388009596

Definition of symmetry elements in space groups and point groups. Report of the International Union of CrystallographyAd-Hoccommittee on the nomenclature of symmetry.

P. M. de Wolff, Y. Billiet, J. D. H. Donnay, W. Fischer, R. B. Galiulin, A. M. Glazer, M. Senechal, D. P. Shoemaker, H. Wondratschek, Th. Hahn, A. J. C. Wilson, S. C. Abrahams, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1989, A45 494-499, DOI: 10.1107/S0108767389002230

Explicit Fourier representations of non-ideal hypercentric P.D.F.'s ofE.

U. Shmueli, G. H. Weiss, A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1989, A45 213-217, DOI: 10.1107/S0108767388011043

Space groups rare for organic structures. Erratum.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1989, A45 210, DOI: 10.1107/S0108767388014205

Tables of bond lengths determined by X-ray and neutron diffraction. Part 2. Organometallic compounds and co-ordination complexes of the d- and f-block metals.

A. G. Orpen, L. Brammer, F. H. Allen, O. Kennard, D. G. Watson, R. Taylor, J. Chem. Soc. ,Dalton Trans., 1989, S1-S83, DOI: 10.1039/DT98900000S1

1-Mesyl-4-[2-(methoxycarbonyl)ethyl)]-3-(methoxycarbonyl)methyl-N,N-dimethylpyrrole-2-carboxamide.

F.H.Allen, A.R.Battersby, J.J.De Voss, M.J.Doyle, P.R.Raithby, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1989, 45 692-694, DOI: 10.1107/S0108270188012740

3S,4S-4-(2-Methoxycarbonylethyl)-3- methoxycarbonylmethyl-3-methyl-2,5-dithioxopyrrolidine.

F.H.Allen, A.R.Battersby, M.J.Doyle, P.R.Raithby, W.Whittingham, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1989, 45 687-688, DOI: 10.1107/S0108270188012752

N-3,4-Dichlorophenyl-3-methylbutanamide.

F.H.Allen, M.J.Doyle, R.J.Lewis, P.R.Raithby, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1989, 45 676-678, DOI: 10.1107/S0108270188012739

Trispiro[2.1.2.1.2.1]dodecane-4,8,12-trione and other oligomers of carbonylcyclopropane. The organozinc route.

H.M.R.Hoffmann, U.Eggert, A.Walenta, E.Weineck, D.Schomburg, R.Wartchow, F.H.Allen, J. Org. Chem., 1989, 54 6096-6100, DOI: 10.1021/jo00287a022

Storage and retrieval of 2D and 3D chemical structural information.

F. H. Allen, M. F. Lynch, Chem. Brit., 1989, 25 1101-1104

Oligonucleotide structure: a decade of results from single crystal X-ray diffraction studies.

O. Kennard, W. N. Hunter, Quarterly Reviews of Biophysics, 1989, 22 327-379, DOI: 10.1017/S0033583500002997

Solid-phase synthesis of oligoribonucleotides using 7-Fluorenyl-Methoxycarbonyl (Fmoc) for S'-Hydroxyl protection.

C. Lehmann, Yao-Zhong Xu, C. Christodoulous, Zu-kan Tan, M. J. Gait, Nucleic Acids Res., 1989, 17 2379-2390, DOI: 10.1093/nar/17.7.2379

Coexistence of A- and B-form DNA in a single crystal lattice.

J. Doucet, J.-P. Benoit, W. B. T. Cruse, T. Prange, O. Kennard, Nature (London), 1989, 337 190-192, DOI: 10.1038/337190a0

Binding of actinomycin D to DNA: evidence for a nonclassical high-affinity binding mode that does not require GpC sites.

J. G. Snyder, N. G. Hartman, B. L. d'Estaintot, O. Kennard, D. P. Remeta, K. J. Breslauer, Proc. Nat. Acad. Sci. USA, 1989, 86 3968-3972, DOI: 10.1073/pnas.86.11.3968

DNA-Drug Interactions. The crystal structure of d(CGATCG) complexed with daunomycin.

M. H. Moore, W. N. Hunter, B. L. d'Estaintot, O. Kennard, J. Mol. Biol., 1989, 206 693-705, DOI: 10.1016/0022-2836(89)90577-9

Structural variation in d(CTCTAGAG). Implications for protein-DNA interactions.

W. N. Hunter, B. L. d'Estaintot, O. Kennard, Biochemistry, 1989, 28 2444-2451, DOI: 10.1021/bi00432a015

Refined crystal structure of an octanucleotide duplex with A.T. mismatched base pairs.

W. B. T. Cruse, J. Aymani, O. Kennard, T. Brown, A. G. C. Jack, G. A. Leonard, Nucleic Acids Res., 1989, 17 55-72, DOI: 10.1093/nar/17.1.55

1988

Space groups rare for organic structures. I. Triclinic, monoclinic and orthorhombic crystal classes.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1988, A44 715-724, DOI: 10.1107/S0108767388004933

File structures and search strategies for the Cambridge Structural Database.

F. H. Allen, J. E. Davies, Crystallogr. Comp. 4, 1988, 271-289

Cambridge Structural Database (CSD): application of pattern recognition techniques for similarity searching and conformational analysis.

F. H. Allen, M. J. Doyle, G. F. Mitchell, Z. Kristallogr., 1988, 185 711, DOI: 10.1524/zkri.1988.185.jg.709

Structure of (-)-3-dehydro-shikimic acid monohydrate.

C.Abell, F.H.Allen, T.D.H.Bugg, M.J.Doyle, P.R.Raithby, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1988, 44 1290-1292, DOI: 10.1107/S0108270188002896

Structure of (-)-quinic acid.

C.Abell, F.H.Allen, T.D.H.Bugg, M.J.Doyle, P.R.Raithby, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1988, 44 1287-1290, DOI: 10.1107/S0108270188002884

Structural studies of base pair mismatches and their relevance to theories of mismatch formation and repair.

O. Kennard, Structure & Expression Volume 2: DNA & its drug complexes, 1988,

Crystallization and preliminary analysis of the Deoxyoligonucleotide d(CGTAGATCTACG).

W. N. Hunter, B. L. d'Estaintot, O. Kennard, J. Mol. Biol., 1988, 202 921-922, DOI: 10.1016/0022-2836(88)90570-0

Structure of sodium (-)-shikimate dihydrate.

C.Abell, F.H.Allen, T.D.H.Bugg, M.J.Doyle, P.R.Raithby, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1988, 44 1204-1207, DOI: 10.1107/S0108270188002872

1987

Functional form of some ideal hypersymmetric distributions of structure factors.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1987, A43 554-556, DOI: 10.1107/S0108767387099021

Treatment of enhanced zones and rows in normalizing intensities.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1987, A43 250-252, DOI: 10.1107/S0108767387099495

Structure of tetrakis(methyldiphenylphosphine)iridium(I) tetrafluoroborate with cyclohexane of solvation: a reappraisal.

G.R.Clark, B.W.Skelton, T.N.Waters, J.E.Davies, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1987, 43 1708-1709, DOI: 10.1107/S0108270187090462

The Cambridge Structural Database as a research tool in chemistry.

F. H. Allen, Modelling of Structure and Properties of Molecules, 1987, 51-66

The structure of guanosine-thymidine mismatches in B-DNA at 2.5Å resolution.

W. Hunter, T. Brown, G. Kneale, N. Anand, D. Rabinovich, O. Kennard, J. Biol. Chem., 1987, 262 9962-9970

The Cambridge Structural Database: current applications and future developments.

F. H. Allen, O. Kennard, Crystallographic Databases, 1987, 64-76

Cambridge Structural Database (CSD) The Current System.

S. Bellard, Crystallographic Databases, 1987,

Printed Information Sources in Crystallography

D. G. Watson, Crystallographic Databases, 1987,

Current results from single crystal X-ray diffraction studies.

O. Kennard, DNA-Ligand Interactions: From Drugs to Proteins, 1987,

Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds.

F. H. Allen, O. Kennard, D. G. Watson, L. Brammer, A. G. Orpen, R. Taylor, J. Chem. Soc. ,Perkin Trans. 2, 1987, S1-S19, DOI: 10.1039/P298700000S1

The molecular structure of base pair mismatches.

O. Kennard, Nucleic acids and molecular biology, 1987,

The Cambridge Structural Database in molecular modelling and drug design.

O. Kennard, F. H. Allen, D. G. Watson, R. Taylor, Three-dimensional Structures and Drug Actions, 1987,

Inosine. Adenine base pairs in B-DNA duplex.

P. W. R. Corfield, W. N. Hunter, T. Brown, P. Robinson, O. Kennard, Nucleic Acids Res., 1987, 15 7935-7949, DOI: 10.1093/nar/15.19.7935

Structural features and hydration of a dodecamer duplex containing two C.A. mispairs.

W. N. Hunter, T. Brown, O. Kennard, Nucleic Acids Res., 1987, 15 6589-6606, DOI: 10.1093/nar/15.16.6589

1986

FourierversusHermite representations of probability distributions.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1986, A42 81-83, DOI: 10.1107/S0108767386099841

Distributions of sums and of ratios of sums of intensities.

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1986, A42 334-339, DOI: 10.1107/S0108767386099166

The deposition of crystallographic results: some problems and their causes.

G. Bergerhoff, F. H. Allen, S. A. Bellard, C. V. Lucas, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1986, C42 1671-1675, DOI: 10.1107/S0108270186090984

A systematic pairwise comparison of geometric parameters obtained by X-ray and neutron difraction.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1986, B42 515-522, DOI: 10.1107/S0108768186097823

The crystal structures of two 1,2,4-trioxanes.

F.H.Allen, S.A.Bellard, O.Kennard, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1986, 42 829-832, DOI: 10.1107/S0108270186094386

CAMAL - a new component of the Cambridge Structural Database software system.

R. Taylor, J. Appl. Crystallogr., 1986, 19 90-91, DOI: 10.1107/S0021889886089860

The Cambridge Structural Database in molecular graphics: techniques for the rapid identification of conformational minima.

R. Taylor, J. Mol. Graphics, 1986, 4 123, DOI: 10.1016/0263-7855(86)80011-X

Hydrogen bonding for enzymic recognition and conformational stabilisation in DNA.

O. Kennard, Trans. Am. Crystallogr. Assoc., 1986, 22 131-149

Chiral phosphorothioate analogues of B-DNA: the crystal structure of Rp-d[Gp(S)CpGp(S)CpGp(S)C].

W. B. T. Cruse, S. A. Salisbury, T. Brown, R. Cosstick, F. Eckstein, O. Kennard, J. Mol. Biol., 1986, 192 891-905, DOI: 10.1016/0022-2836(86)90035-5

DNA conformation is determined by economics in the hydration of phosphate groups.

W. Saenger, W. N Hunter, O. Kennard, Nature (London), 1986, 324 385-388, DOI: 10.1038/324385a0

Structural features and hydration of d(C-G-C-G-A-A-T-T-A-G-C-G); a double helix containing two G.A mispairs.

W. N. Hunter, T. Brown, O. Kennard, J. Biomol. Struct. Dyn., 1986, 4 173-191, DOI: 10.1080/07391102.1986.10506338

Refined crystal structure of an octanucleotide duplex with G.T mismatched base pairs.

W. N. Hunter, G. Kneale, T. Brown, D. Rabinovich, O. Kennard, J. Mol. Biol., 1986, 190 605-618, DOI: 10.1016/0022-2836(86)90246-9

The crystal structure of d(G-G-A-T-G-G-G-A-G) forms an essential part of the binding site for transcription factor IIIA.

M. McCall, T. Brown, W. N. Hunter, O. Kennard, Nature (London), 1986, 322 661-664, DOI: 10.1038/322661a0

Base-pair mismatches in DNA fragments.

O. Kennard, Biochem. Soc. Trans., 1986, 14 207-210, DOI: 10.1042/bst0140207

Molecular structure of the G.A base-pair and its implications for the mechanism of transversion mutations.

T. Brown, W. N. Hunter, G. Kneale, O. Kennard, Proc. Nat. Acad. Sci. USA, 1986, 83 2402-2406, DOI: 10.1073/pnas.83.8.2402

Structure of an adenine-cytosine base pair in DNA and its implications for mismatch repair.

W. N Hunter, T. Brown, N. N. Anand, O. Kennard, Nature (London), 1986, 320 552-555, DOI: 10.1038/320552a0

Ordered water structure in an A-DNA octamer at 1.7Å resolution.

O. Kennard, W. B. T. Cruse, J. Nachman, T. Prange, Z. Shakked, D. Rabinovich, J. Biomol. Struct. Dyn., 1986, 3 623-647, DOI: 10.1080/07391102.1986.10508452

Cambridge Crystallographic Data Centre. 7. Estimating average molecular dimensions from the Cambridge Structural Database.

R. Taylor, O. Kennard, J. Chem. Inf. Comput. Sci., 1986, 26 28-32, DOI: 10.1021/ci00049a006

Structural characterisation of the bromouracil.guanine base pair mismatch in a Z-DNA fragment.

T. Brown, G. Kneale, B. Hunter, O. Kennard, Nucleic Acids Res., 1986, 14 1801-1809, DOI: 10.1093/nar/14.4.1801

Accuracy of crystal structure error estimates.

R. Taylor, O. Kennard, Acta Crystallogr. ,Sect. B:Struct. Sci., 1986, B42 112-120, DOI: 10.1107/S0108768186098506

1985

Non-bibliographic data banks applied to chemistry.

D. G. Watson, Nonbibliographic Data Banks in Science and Technology, 1985, 31-38

The use, misuse and non-use of scientific data.

D. G. Watson, Nonbibliographic Data Banks in Science and Technology, 1985, 9-15

Nomenclature for crystal families, Bravais-lattice types and arithmetic classes. Report of the International Union of CrystallographyAd-HocCommittee on the Nomenclature of Symmetry.

P. M. de Wolff, N. V. Belov, E. F. Bertaut, M. J. Buerger, J. D. H. Donnay, W. Fischer, Th. Hahn, V. A. Koptsik, A. L. Mackay, H. Wondratschek, A. J. C. Wilson, S. C. Abrahams, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1985, A41 278-280, DOI: 10.1107/S0108767385000587

The Cambridge Data File: what is it, why do we need it, and how do we use it?

R. Taylor, Crystallographic computing 3: Data collection, structure determination, proteins and databases, 1985,

The estimation of average molecular dimensions. 2. Hypothesis testing with weighted and unweighted means.

R. Taylor, O. Kennard, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1985, A41 85, DOI: 10.1107/S0108767385000150

Round-off errors in inter-experimental comparisons.

R. Taylor, O. Kennard, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1985, A41 122, DOI: 10.1107/S0108767385000253

G.T base-pairs in a DNA helix: the crystal structure of d(G-G-G-G-G-T-C-C-C).

G. Kneale, T. Brown, O. Kennard, D. Rabinovich, J. Mol. Biol., 1985, 186 805-814, DOI: 10.1016/0022-2836(85)90398-5

Structural studies of DNA fragments: the G. T wobble base pair in A, B and Z DNA; the G.A base pair in B-DNA.

O. Kennard, J. Biomol. Struct. Dyn., 1985, 3 205-226, DOI: 10.1080/07391102.1985.10508412

High-resolution structure of a DNA helix containing mismatched base pairs.

T. Brown, O. Kennard, G. Kneale, D. Rabinovich, Nature (London), 1985, 315 604-606, DOI: 10.1038/314604a0

The crystal structure of d(G-G-G-G-C-C-C-C)-a model for-poly(dG).poly(dC).

M. McCall, T. Brown, O. Kennard, J. Mol. Biol., 1985, 183 385-396, DOI: 10.1016/0022-2836(85)90009-9

Mismatches in DNA: measurement of reduced duplex stability using 1H NMR spectroscopy.

S. A. Salisbury, N. N. Anand, Chem. Commun., 1985, 985-986, DOI: 10.1039/C39850000985

Conformations of two duplex forms of d(TCGA) in slow-exchange equilibrium characterised by NMR.

D. G. Reid, S. A. Salisbury, T. Brown, D. H. Williams, Biochemistry, 1985, 24 4325-4332, DOI: 10.1021/bi00337a011

Crystallography in North America. (Book review).

A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1985, B41 400, DOI: 10.1107/S010876738500085X

1984

Exact random-walk models in crystallographic statistics. I. Space groups P-1 and P1.

U. Shumeli, G. H. Weiss, J. E. Kiefer, A. J. C. Wilson, Acta Crystallogr. ,Sect. A:Found Crystallogr., 1984, A40 651-660, DOI: 10.1107/S0108767384001343

Bond length and reactivity: the variable length of the C - O single bond.

F. H .Allen, A. J. Kirby, J. Am. Chem. Soc., 1984, 106 6197-6200, DOI: 10.1021/ja00333a013

The geometry of small rings, VII. Geometric variations in bicyclo[1.1.0]butane: comparison with higher bicyclo[n.1.0]alkanes (n= 2-4).

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1984, B40 306-319, DOI: 10.1107/S0108768184002147

The geometry of small rings, VI. Geometry and bonding in cyclobutane and cyclobutene.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1984, B40 64-72, DOI: 10.1107/S0108768184001750

The A-form of DNA.

Z. Shakked, O. Kennard, Structural Biology, 1984,

Crystal and molecular structure of the DNA-binding antitumour antibiotic Triostin A.

G.M.Sheldrick, J.J.Guy, O.Kennard, V.Rivera, M.J.Waring, J. Chem. Soc. ,Perkin Trans. 2, 1984, 1601-1605, DOI: 10.1039/p29840001601

Hydrogen-bond geometry in organic crystals.

R. Taylor, O. Kennard, Acc. Chem. Res., 1984, 17 320-326, DOI: 10.1021/ar00105a004

The geometry of the N-H...O=C hydrogen bond. 3. Hydrogen-bond distances and angles.

R. Taylor, O. Kennard, W. Versichel, Acta Crystallogr. ,Sect. B:Struct. Sci., 1984, B40 280-288, DOI: 10.1107/S010876818400210X

DNA from A-Z - A survey of oligonucleotide structures.

O. Kennard, Pure Appl. Chem., 1984, 56 989-1004

Geometry of the nitrogen-hydrogen...oxygen-carbon (N-H...O=C) hydrogen bond. 2. Three-center (bifurcated) and four-center (trifurcated) bonds.

R. Taylor, O. Kennard, W. Versichel, J. Am. Chem. Soc., 1984, 106 244-248, DOI: 10.1021/ja00313a047

1983

Types of technical content of data.

D. G. Watson, Agard Lecture Series No. 130. Development and Use of Numerical and Factual Databases, 1983,

Application of proton NMR spectral editing techniques for selective observation of N-H protons in an actinomycin D complex with a tetranucleotide duplex.

D. G. Reid, D. M. Doddrell, K. R. Fox, S. A. Salisbury, D. H. Williams, J. Am. Chem. Soc., 1983, 105 5945-5946, DOI: 10.1021/ja00356a054

Use of inter-proton nuclear Overhauser effects to assign the nuclear magnetic resonance spectra of oligodeoxynucleotide and hybrid duplexes in aqueous solution.

D. G. Reid, S. A. Salisbury, T. Brown, D. H. Williams, J. Vasseur, B. Rayner, J.-L. Imbach., Eur. J. Biochem., 1983, 135 307-314, DOI: 10.1111/j.1432-1033.1983.tb07654.x

A1H nOe and CD study of the salt concentration-dependence of the structure of d(G-C)5.

D. G. Reid, S. A. Salisbury, D. H. Williams, Nucleic Acids Res., 1983, 11 3779-3793, DOI: 10.1093/nar/11.11.3779

A proton nuclear Overhauser effect study of the structure of deoxyoligonucleotide duplexes in aqueous solution.

D. G. Reid, S. A. Salisbury, Z. Shakked, S. Bellard, D. H. Williams, Biochemistry, 1983, 22 2019-2025, DOI: 10.1021/bi00277a044

Proton nuclear Overhauser effect study of the structure of an actinomycin D complex with a self-complementary tetranucleoside triphosphate.

D. G. Reid, S. A. Salisbury, D. H. Williams, Biochemistry, 1983, 22 1377-1385, DOI: 10.1021/bi00275a009

Crystal structure studies on DNA oligomers.

M. A. Viswamitra, A. Shakked, D. Rabinovich, O. Kennard, W. B. T. Cruse, E. Egert, S. A. Salisbury, Nucleic Acids Res., 1983, 79-89

The Cambridge Database of molecular structures.

F. H. Allen, O. Kennard, Perspect. Comput., 1983, 3 28-43

Geometry of the imino-carbonyl (N-H...O=C) hydrogen bond. 1. Lone-pair directionality.

R. Taylor, O. Kennard, W. Versichel, J. Am. Chem. Soc., 1983, 105 5761-5766, DOI: 10.1021/ja00356a010

X-ray analysis of oligonucleotides and the changing concept of oligonucleotide structure.

O. Kennard, Nucleic Acids: The Vectors of Life, 1983,

Sequence-dependent conformation of an A-DNA double helix. The crystal structure of the octamer d(G-G-T-A-T-A-C-C).

Z. Shakked, D. Rabinovich, O. Kennard, W. B. T. Cruse, S. A. Salisbury, M. A. Viswamitra, J. Mol. Biol., 1983, 166 183-201, DOI: 10.1016/S0022-2836(83)80005-9

The estimation of average molecular dimensions from crystallographic data.

R. Taylor, O. Kennard, Acta Crystallogr. ,Sect. B:Struct. Sci., 1983, B39 517-525, DOI: 10.1107/S0108768183002797

Systematic analysis of structural data as a research technique in organic chemistry.

F. H. Allen, O. Kennard, R. Taylor, Acc. Chem. Res., 1983, 16 146-153, DOI: 10.1021/ar00089a001

The arsonomethyl group as an analogue of phosphate. An X-ray investigation.

K. Kamiya, W. B. T. Cruse, O. Kennard, Biochem. J., 1983, 213 217-223, DOI: 10.1042/bj2130217

Self base pairing in a complementary deoxydinucleotide mono-phosphate duplex: crystal and molecular structure of deoxycytidylyl-(3'-5')-deoxyguanosine.

W.B.T.Cruse, E.Egert, O.Kennard, G.B.Sala, S.A.Salisbury, M.A.Viswamitra, Biochemistry, 1983, 22 1833-1839, DOI: 10.1021/bi00277a014

Comparison of X-ray and neutron diffraction results for the N-H...O=C hydrogen bond.

R. Taylor, O. Kennard, Acta Crystallogr. ,Sect. B:Struct. Sci., 1983, B39 133-138, DOI: 10.1107/S0108768183002116

Evidence for homoquadricyclene, a possible carbon ylide.

C.W.Jefford, J.-C.Rossier, J.A.Zuber, O.Kennard, W.B.T.Cruse, Tetrahedron Lett., 1983, 24 181-184, DOI: 10.1016/S0040-4039(00)81360-X

(23R,25R)- and (23S,25S)-3β-Methoxymethoxy-5α,8α-(3,5-dioxo-4-phenyl-1,2,4-triazole-1,2-diyl)-25-hydroxycholest-6-eno-26,23-lactone, C37H49N3O.

E.Egert, W.B.T.Cruse, O.Kennard, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 1983, 39 95-99, DOI: 10.1107/S0108270183003728

1982

Conformation and chemical correlation: the utility of solid-state data.

F. H. Allen, Molecular Structure and Biological Activity, 1982,

The binding of bifunctional intercalators to DNA.

O. Kennard, Molecular Structure and Biological Activity, 1982,

Cambridge Crystallographic Data Centre 6. Preparation and computer typesetting of "Molecular Structures and Dimensions" bibliographic volumes.

F. H. Allen, O. Kennard, D. Watson, K. M. Crennell, J. Chem. Inf. Comput. Sci., 1982, 22 129-139, DOI: 10.1021/ci00035a003

N-Methylnalorphine: definition of N-allyl conformation for antagonism at the opiate receptor.

R. Kobylecki, A. C. Lane, C. F. C. Smith, L. P. G. Wakelin, W. B. T. Cruse, E. Egert, O. Kennard, J. Med. Chem., 1982, 25 1278-1280, DOI: 10.1021/jm00353a002

The X-ray structure analysis of anhydrous heptamethyl dicyanocobyrinate (cobester).

K.Kamiya, O.Kennard, J. Chem. Soc. ,Perkin Trans. 1, 1982, 2279-2288, DOI: 10.1039/p19820002279

Crystallographic evidence for the existence of C-H...O, C-H ...N and C-H...Cl hydrogen bonds.

R. Taylor, O. Kennard, J. Am. Chem. Soc., 1982, 104 5063-5070, DOI: 10.1021/ja00383a012

The structure of the hydrochloride salt of Trp-Met-Asp-Phe-NH2.CH3OH.0.5C2H5OC2H5, the C-terminal tetrapeptide amide of gastrin.

W.B.T.Cruse, E.Egert, M.A.Viswamitra, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1982, 38 1758-1764, DOI: 10.1107/S0567740882007122

Crystal and molecular structure of the quinoxaline antibiotic analogue TANDEM (Des-N-tetramethyltriostin A).

M.B.Hossain, D.van der Helm, R.K.Olsen, P.G.Jones, G.M.Sheldrick, E.Egert, O.Kennard, M.J.Waring, M.A.Viswamitra, J. Am. Chem. Soc., 1982, 104 3401, DOI: 10.1021/ja00376a027

The molecular structures of nucleosides and nucleotides: Part 2, orthogonal coordinates for standard nucleic acid base residues.

R. Taylor, O. Kennard, J. Am. Chem. Soc., 1982, 104 3209-3213, DOI: 10.1021/ja00375a046

Crystal and molecular structure of 2,2,8,12,13,17,18-octamethylisobacteriochlorin.

W.B.T.Cruse, P.J.Harrison, O.Kennard, J. Am. Chem. Soc., 1982, 104 2376-2380, DOI: 10.1021/ja00373a008

Structure of the deoxytetranucleotide d-pApTpApT and a sequence -dependent model for poly(dA-dT).

M. A. Viswamitra, Z. Shakked, P. G. Jones, G. M. Sheldrick, S. A. Salisbury, O. Kennard, Biopolymers, 1982, 21 513-533, DOI: 10.1002/bip.360210304

The molecular structures of nucleosides and nucleotides: Part 1, the influence of protonation on the geometries of nucleic acid constituents.

R. Taylor, O. Kennard, J. Mol. Struct., 1982, 78 1-28, DOI: 10.1016/0022-2860(82)85306-4

The geometry of small rings, V. Geometric variations and hybridization in three-membered heterocycles C2X (X = N,O,Si,P,S) and CXY (X,Y = N,O).

F. H. Allen, Tetrahedron, 1982, 38 2843-2853, DOI: 10.1016/0040-4020(82)85012-6

The geometry of small rings, IV. Molecular geometry of cyclopropene and its derivatives.

F. H. Allen, Tetrahedron, 1982, 38 645-655, DOI: 10.1016/0040-4020(82)80206-8

1981

Crystallisation of a derivative of a new coenzyme, Methoxatin.

H. S. Forrest, S. A. Salisbury, G. Sperl, Biochim. Biophys. Acta, 1981, 676 226-229, DOI: 10.1016/0304-4165(81)90191-4

Altered substrate specificity of herpes simplex thymidine kinase confers acylovir-resistance.

G. Darby, H. J. Field, S. A. Salisbury, Nature (London), 1981, 289 81-83, DOI: 10.1038/289081a0

The geometry of small rings, III. The effect of small-ring fusion on the geometry of benzene.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1981, B37 900-906, DOI: 10.1107/S0567740881004548

The geometry of small rings, II. A comparative geometrical study of hybridization and conjugation in cyclopropane and the vinyl group.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1981, B37 890-900, DOI: 10.1107/S0567740881004536

Molecular structures rejuvenated : the role of the Cambridge Crystallographic Data Centre.

O. Kennard, D. G. Watson, F. H. Allen, SERC Bulletin, 1981, 2 14-16

Crystalline A-DNA: the X-ray analysis of the fragment d(G-G-T-A-T-A-C-C).

Z. Shakked, D. Rabinovich, W. B. T. Cruse, E. Egert, O. Kennard, G. B. Sala, S. A. Salisbury, M. A. Viswamitra, Proc. R. Soc. London,Ser. B, 1981, B213 497-487

Synthesis of butenolides from α-(phenylthio)-ketones and -esters: crystal structures of an intermediate β-phenylthio-γ-lactone.

P.Brownbridge, E.Egert, P.G.Hunt, O.Kennard, S.Warren, J. Chem. Soc. ,Perkin Trans. 1, 1981, 2751-2759, DOI: 10.1039/p19810002751

Structure of TANDEM and its implication for bifunctional intercalation into DNA.

M.A.Viswamitra, O.Kennard, W.B.T.Cruse, E.Egert, G.M.Sheldrick, P.G.Jones, M.J.Waring, L.P.G.Wakelin, R.K.Olsen, Nature (London), 1981, 289 817-819, DOI: 10.1038/289817a0

1980

Compilation and Evaluation of Data.

D. G. Watson, Data Handling for Science and Technology: An Overview and Sourcebook, 1980, 83-91

Accessibility and Dissemination of Data.

D. G. Watson, Data Handling for Science and Technology: An Overview and Sourcebook, 1980, 131-139

A mechanism for the enzymic oxidation of methanol involving methoxatin.

H. S. Forrest, S. A. Salisbury, C. G. Kilty, Biochem. Biophys. Res. Comm., 1980, 97 248-251, DOI: 10.1016/S0006-291X(80)80161-6

The Cambridge Crystallographic Data Centre, V. An integrated system of printed indexes.

F. H. Allen, J. Chem. Inf. Comput. Sci., 1980, 20 68-76, DOI: 10.1021/ci60022a004

The geometry of small rings, I. Substituent-induced bond-length asymmetry in cyclopropane.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1980, B36 81-96, DOI: 10.1107/S056774088000249X

The structure and absolute configuration of (22R)-3β-acetoxy-5α,8α-(3,5-dioxo-4-phenyl-1H,2H-1,2,4-triazole-1,2-diyl)-24-trimethylsilylchol-6-en-23-yn-22-yl p-bromobenzate at 279± 1K.

F.H.Allen, W.B.T.Cruse, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1980, 36 2337-2341, DOI: 10.1107/S0567740880008692

X-ray crystal structures of bridged porphyrins.

W.B.Cruse, O.Kennard, G.M.Sheldrick, A.D.Hamilton, S.G.Hartley, A.R.Battersby, Chem. Commun., 1980, 700, DOI: 10.1039/C39800000700

Interactions of tris buffer with nucleotides: the crystal structure of tris(hydroxymethyl) methylammonium adenosine 5'-diphosphate dihydrate.

Z.Shakked, M.A.Viswamitra, O.Kennard, Biochemistry, 1980, 19 2567-2571, DOI: 10.1021/bi00553a005

4,5-Dihydro-5-hydroxy-4-oxo-5-(2-oxopropyl)-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid dihydrate.

W.B.T.Cruse, O.Kennard, S.A.Salisbury, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1980, 36 751-754, DOI: 10.1107/S0567740880004402

1979

Computer Retrieval and Analysis of Molecular Geometry. 4. Intermolecular Interactions.

P. Murray-Rust, W. D. S. Motherwell, J. Am. Chem. Soc., 1979, 101 4374-4376, DOI: 10.1021/ja00509a056

X-ray assignments of absolute configuration: recommended practice and an appeal.

D. Rogers, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 1979, B35 2823-2825, DOI: 10.1107/S0567740879010712

The crystal and molecular structure of 2-diethylphosphorylguanidine-hemi (guanidinium chloride).

O.Kennard, J.C.Coppola, D.L.Wampler, K.A.Kerr, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 3000-3003, DOI: 10.1107/S0567740879011134

(9S-11S)-9-Acetoxydihydrocostunolide (herbolide A).

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 1273-1275, DOI: 10.1107/S0567740879006178

The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information.

F. H. Allen, S. Bellard, M. D. Brice, B. A. Cartwright, A. Doubleday, H. Higgs, T. Hummelink, B. G. Hummelink-Peters, O. Kennard, W. D. S. Motherwell, J. R. Rodgers, D. G. Watson, Acta Crystallogr. ,Sect. B:Struct. Sci., 1979, B35 2331-2339, DOI: 10.1107/S0567740879009249

11-anti-ammonio-8-chlorobenzo(b)bicyclo(3.3.1)nona-3,6a(10a)-diene hemiformate hemiperchlorate: a potent and selective inhibitor of serotonin uptake.

P.G.Jones, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 1512-1515, DOI: 10.1107/S0567740879006920

A hypothesis on a specific sequence-dependent conformation of DNA and its relation to the binding of the ac-repressor protein.

A. Klug, A. Jack, M. A. Viswamitra, O. Kennard, Z. Shakked, T. A. Steitz, J. Mol. Biol., 1979, 131 669-680, DOI: 10.1016/0022-2836(79)90196-7

The crystal structure of 5α-ergosta-7,22-dien-3-one 2,4-dinitrophenylhydrazone at 243K.

P.G.Jones, O.Kennard, S.Bellard, F.H.Allen, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 2122-2126, DOI: 10.1107/S056774087900858X

A novel coenzyme from bacterial primary alcohol dehydrogenases.

S. A. Salisbury, H. S. Forest, W. B. T. Cruse, O. Kennard, Nature (London), 1979, 280 843-844, DOI: 10.1038/280843a0

(1S,3R,4S)-1-Methyl-3-(4-methoxyphenoxymethyl)-4-phenylpiperidinium chloride (FG4963): a selective inhibitor of serotonin uptake.

P.G.Jones, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 1732-1735, DOI: 10.1107/S0567740879007603

The crystal structure of the dipotassium salt of uridine 5'-diphosphate.

M.A.Viswamitra, M.L.Post, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 1089-1094, DOI: 10.1107/S056774087900563X

Photocyclisation of 1,2-diarylpyridinium cations and the photobis-cyclisation of 1,2,6-triarylpyridinium cations. X-ray crystal structure of 9-phenyl-2-10b- diazadibenzo(fg,op)naphthacenium perchlorate.

A.R.Katritzky, Z.Zakaria, E.Lunt, P.G.Jones, O.Kennard, Chem. Commun., 1979, 268-269, DOI: 10.1039/C39790000268

3,4,4aα,10aα-Tetrahydro-7-nitro-2H,5H-(1)benzopyrano(2,3-b)pyran.

P.G.Jones, O.Kennard, A.J.Kirby, R.J.Martin, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 242-244, DOI: 10.1107/S0567740879003186

2e-(4-Nitrophenoxy)-trans-1-oxadecalin.

P.G.Jones, O.Kennard, S.Chandrasekhar, A.J.Kirby, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1979, 35 239-241, DOI: 10.1107/S0567740879003174

1978

Computer Retrieval and Analysis of Molecular Geometry. III. Geometry of the β-1'-Aminofuranoside Fragment.

P. Murray-Rust, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 1978, B34 2534-2546, DOI: 10.1107/S0567740878008559

Computer Retrieval and Analysis of Molecular Geometry. I. General Principles and Methods.

P. Murray-Rust, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 1978, B34 2518-2526, DOI: 10.1107/S0567740878008535

(E)-3-Methoxymethoxybut-2-enoic acid.

P.G.Jones, O.Kennard, A.J.Kirby, R.Osborne, K.M.A.Malik, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2925-2927, DOI: 10.1107/S0567740878009668

2α-Phenoxy-trans-1-oxadecalin.

P.G.Jones, O.Kennard, S.Chandrasekhar, A.J.Kirby, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2947-2949, DOI: 10.1107/S0567740878009759

2-Methoxymethoxycyclopentene-1-carboxylic acid.

P.G.Jones, O.Kennard, A.J.Kirby, R.Osborne, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2923-2935, DOI: 10.1107/S0567740878009656

3-(Diphenylmethoxy)-8-methyl-8-azoniabicyclo(3,2,1)octane methanesulphonate monhohydrate (benztropine methanesulphonate monohydrate).

P.G.Jones, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 3125-3127, DOI: 10.1107/S0567740878010286

Equatorial 2-phenoxy-trans-1-oxadecalin.

P.G.Jones, O.Kennard, S.Chandrasekhar, A.J.Kirby, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 3835-3837, DOI: 10.1107/S0567740878012406

Common stereochemical features in anti-epileptic drugs: a reinvestigation.

P. G. Jones, O. Kennard, J. Pharm. Pharmacol., 1978, 30 815-817, DOI: 10.1111/j.2042-7158.1978.tb13406.x

DNA double helical fragment at atomic resolution.

M. A. Viswamitra, O. Kennard, P. G. Jones, G. M. Sheldrick, S. Salisbury, L. Falvello, Z. Shakked, Nature (London), 1978, 273 687-688, DOI: 10.1038/273687a0

L-Serylglycine.

P.G.Jones, L.Falvello, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2379-2381, DOI: 10.1107/S0567740878008262

Sodium acetylphosphonate acetic acid solvate.

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2309-2311, DOI: 10.1107/S0567740878008006

5-(Dimethylammonioprop-1-enylidene)-5H-dibenzo(a,d)cycloheptene maleate, a central nervous system depressant-antidepressant.

P.G.Jones, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2027-2030, DOI: 10.1107/S0567740878007281

(3aSR,4RS,5SR,7aSR)-4-(1-Oxo-2-phenylethyl)-5,6-dimethyl-1,4,5,7a-tetrahydroisobenzofuran-3(3aH)-one.

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2025-2027, DOI: 10.1107/S056774087800727X

3-Methyl-4,5-diphenyl-1,2,3-thiadiazolium fluorosulphate.

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 335-337, DOI: 10.1107/S0567740878003015

(3aRS,6RS,6aRS,7RS,9aSR)-7-Benzyl-5,6-dimethyl-3,3a,6,6a,7,8-hexahydrofuro-(3,4-(h) isoindole-1,9(9aH)-dione.

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 2022-2025, DOI: 10.1107/S0567740878007268

The crystal structure of L-alanyl-L-serine.

P.G.Jones, L.Falvello, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 1939-1942, DOI: 10.1107/S0567740878007013

The crystal and molecular structure of isosteganol.

S.E.Hull, L.R.Hughes, O.Kennard, R.A.Raphael, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 1154-1157, DOI: 10.1107/S0567740878005129

9β-Acetoxy-6(βH) germacra-1β,10α-epoxy,4(5)trans-ene-6,12-olide.

S.E.Hull, O.Kennard, Cryst. Struct. Commun., 1978, 7 85-90

(E)-3,6-dihyroxy-2-methyl-1,4-benzoquinone 4-methoxyimineN-oxide.

P.G.Jones, O.Kennard, G.M.Sheldrick, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1978, 34 1029-1031, DOI: 10.1107/S0567740878004768

Structure of vancomycin and its complex with acetyl-D-alanyl-D-alanine.

G.M.Sheldrick, P.G.Jones, O.Kennard, D.H.Williams, G.A.Smith, Nature (London), 1978, 271 223-225, DOI: 10.1038/271223a0

1977

Crystal and molecular structure of 2a,3,4,5,6,7,8,8b-octafluoro-2-methyl-2-(2-methylprop-1-enyl)-1,2,2a,8b-tetrahydrocyclobut(a)napthalene.

P.G.Jones, O.Kennard, G.M.Sheldrick, J.Libman, J. Chem. Soc. ,Perkin Trans. 2, 1977, 1985-1989, DOI: 10.1039/p29770001985

Computer based systems for the retrieval of data: Crystallography.

O. Kennard, F. H. Allen, M. D. Brice, T. W. A. Hummelink, W. D. S. Motherwell, J. R. Rodgers, D. G. Watson, Pure Appl. Chem., 1977, 49 1807-1816

The structure of L-andmeso-diaminopimelic acid hydrochlorides.

S.E.Hull, O.Kennard, H.J.Rogers, M.V.Kelemen, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 3832-3837, DOI: 10.1107/S0567740877012163

The crystal and molecular structure of Piflutixol, a tricyclic neuroleptic drug.

P.G.Jones, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 3744-3747, DOI: 10.1107/S0567740877011984

The automatic generation of keywords from chemical compound names: preparation of a permuted name index with KWIC layout.

F. H. Allen, W. G. Town, J. Chem. Inf. Comput. Sci., 1977, 17 9-15, DOI: 10.1021/ci60009a004

Unconventional reaction of diazomethane with 1,3,6-trihydroxy-2-methyl-4-nitrobenzene; X-ray crystal structure of (E)-3,6-dihydroxy-2-methyl-1,4-benzoquinone 4-methoxyimineN-oxide.

P. G. Jones, O. Kennard, G. M. Sheldrick, R. A. Raphael, P. Ravenscroft, Chem. Commun., 1977, 471-472, DOI: 10.1039/C39770000471

Reaction of nucleophiles with N-alkyl-4,5-diphenyl-1,2,3-thiadiazolium salts: crystal structure of 3-methyl-4,5-diphenyl-1,2,3-thiadiazolium fluorosulphate.

S. Crook, P. G. Jones, O. Kennard, P. Sykes, Chem. Ind. (London), 1977, 840

Cannabidiol.

P.G.Jones, L.Falvello, O.Kennard, G.M.Sheldrick, R.Mechoulam, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 3211-3214, DOI: 10.1107/S0567740877010577

Dicyclohexylammonium arsonomethylphosphonate.

L.Falvello, P.G.Jones, O.Kennard, G.M.Sheldrick, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 3207-3209, DOI: 10.1107/S0567740877010553

(1SR,SRS)-1-(1-Phenylsulphinylcyclohexyl)ethanol.

F.H.Allen, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 2972-2974, DOI: 10.1107/S0567740877010024

The Protein Data Bank: A computer-based archival file for macromolecular structures.

F. S. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer Junior, M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, M. Tasumi, J. Mol. Biol., 1977, 112 535-543, DOI: 10.1016/S0022-2836(77)80200-3

3,4,5,6-tetrahydro-2,9-dimethyl-7-hydroxy-5-isopropyl-2,6-methano-2H-1-benzoxacin.

P.G.Jones, O.Kennard, G.M.Sheldrick, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 1982-1985, DOI: 10.1107/S056774087700750X

The crystal structure of Δ6-cholesten-3-one.

J.J.Guy, F.H.Allen, O.Kennard, G.M.Sheldrick, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 1236-1244, DOI: 10.1107/S056774087700572X

The crystal and molecular structure of 21α-methoxy-Δ13-serraten-3β-ol: the conformation of the Δ13-serratine system.

F.H.Allen, O.Kennard, G.M.Sheldrick, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 1230-1235, DOI: 10.1107/S0567740877005718

11,13-dioxa-1,4-dithia-12,12,18-trimethyl-10,14,17-trioxotrispiro(4.2.0.5.4.2.) Eicosane.

P. G. Jones, O. Kennard, Cryst. Struct. Commun., 1977, 6 87-102

EthylN-(N'-methylbenzimidoyl)benzimidate picrate.

P.G.Jones, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 627-630, DOI: 10.1107/S0567740877004336

The crystal and molecular structure of 3-methyl-mono-o-benzylautumnaline.

Z.Shakked, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1977, 33 516-522, DOI: 10.1107/S0567740877003963

1976

Rubidium adenosine 5'-diphosphate monohydrate.

M.A.Viswamitra, M.V.Hosur, Z.Shakked, O.Kennard, Cryst. Struct. Commun., 1976, 5 819-826

X-ray study of the rubidium salt of ADP.

M. A. Viswamitra, M. V. Hosur, Z. Shakked, O. Kennard, Nature (London), 1976, 262 234-236, DOI: 10.1038/262234a0

N,N-Dimethylspiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclohexane)-4'-amine.

J.R.Rodgers, O.Kennard, G.M.Sheldrick, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1976, 32 1293-1295, DOI: 10.1107/S0567740876005189

Antipsychotic phenothiazine drugs and the significance of the X-ray structure of promazine HCl.

J. R. Rodgers, A. S. Horn, O. Kennard, Supramol. Chem., 1976, 28 246-247

(2RSSRS)-3-Methyl-3-phenylsulphinylbutan-2-ol.

F.H.Allen, O.Kennard, G.M.Sheldrick, E.Oeser, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1976, 32 274-276, DOI: 10.1107/S0567740876002768

1975

Pharmacological implications of the X-ray structure of a rigid analogue of the tricyclic antidepressants.

J. R. Rodgers, A. S. Horn, O. Kennard, J. Pharm. Pharmacol., 1975, 27 859-860, DOI: 10.1111/j.2042-7158.1976.tb04080.x

Molecular structures of cytidine-5'-diphosphate and cytidine-5'-diphospho-choline, and their role in intermediary metabolism.

M. A. Viswamitra, T. P. Seshadri, M. L. Post, O. Kennard, Nature (London), 1975, 258 497-501, DOI: 10.1038/258497a0

Crystal clear data.

O. Kennard, D. Watson, F. Allen, W. D. S. Motherwell, W. Town, J. Rodgers, Chem. Brit., 1975, 11 213-216

β-Flupenthixol.

M.L.Post, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1975, 31 2724-2726, DOI: 10.1107/S0567740875008643

α-Flupenthixol.

M.L.Post, O.Kennard, G.M.Sheldrick, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1975, 31 2366-2368, DOI: 10.1107/S0567740875007637

Dopamine receptor blockade and the neuroleptics; a crystallographic study.

A. S. Horn, M. L. Post, O. Kennard, J. Pharm. Pharmacol., 1975, 27 553-563, DOI: 10.1111/j.2042-7158.1975.tb09506.x

Stereoselective blockade of the dopamine receptor and the X-ray structures of α and β-flupenthixol.

M. L. Post, O. Kennard, A. S. Horn, Nature (London), 1975, 256 342-343, DOI: 10.1038/256342a0

A crystallographic and theoretical study of the conformation of DOET and its significance for the hallucinogenic amphetamines.

A. S. Horn, M. L. Post, O. Kennard, L. Riva di Sanseverino, J. Pharm. Pharmacol., 1975, 27 13-17, DOI: 10.1111/j.2042-7158.1975.tb09371.x

1974

An approach to possible correlations between activity and conformation in some classes of psychotropic drugs.

A. S. Horn, O. Kennard, W. D. S. Motherwell, M. L. Post, J. R. Rodgers, in, Molecular and Quantum Pharmacology, 1974, 7 105-118, DOI: 10.1007/978-94-010-1758-9_9

Possible pharmacological and theoretical implications of X-ray structure of the tricyclic antidepressant imipramine

M. L. Post, O. Kennard, Nature (London), 1974, 252 493-495, DOI: 10.1038/252493a0

The crystal and molecular structure of Δ6-6-azidobetamethasone-21-acetate.

L.R.Nassimbeni, G.M.Sheldrick, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1974, 30 2401-2406, DOI: 10.1107/S0567740874007205

Stereospecificity in the migration of a chiral phosphinoyl group to a chiral carbon atom: X-ray crystal structure determination of reagent and product.

F.H.Allen, O.Kennard, L.R.Nassimbeni, R.Shepherd, S.Warren, J. Chem. Soc. ,Perkin Trans. 2, 1974, 1530-1536, DOI: 10.1039/p29740001530

Crystal and molecular structure of the psychotropic drug 2-(4-ethyl-2,5-dimethoxyphenyl)-1methylethylamine (4-ethyl-2,5-dimethoxyamphetamine).

O.Kennard, C.Giacovazzo, A.S.Horn, R.Mongiorgi, L.Riva di Sanseverino, J. Chem. Soc. ,Perkin Trans. 2, 1974, 1160-1163, DOI: 10.1039/p29740001160

The tricyclic antidepressants: Iprindole. The crystal and molecular structure of 5-(3- (dimethylamino)propyl)-6,7,8,9,10,11-hexahydro-5H-cyclooct(b)indole monohydrate.

J.R.Rodgers, O.Kennard, A.S.Horn, L.Riva di Sanseverino, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1974, 30 1970-1974, DOI: 10.1107/S0567740874006200

2-Chloro-9-(ω-dimethylaminopropylidene)thioxanthene.

M.L.Post, O.Kennard, A.S.Horn, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1974, 30 1644-1646, DOI: 10.1107/S0567740874005516

The crystal structure and absolute configuration ofO,O-dimethylipecoside.

P.J.Roberts, N.W.Isaacs, F.H.Allen, W.D.S.Motherwell, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1974, 30 133-139, DOI: 10.1107/S0567740874002342

Stereochemistry of a carbonium ion rearrangement.

F. H. Allen, O. Kennard, L. R. Nassimbeni, R. G. Shepherd, S. Warren, Nature (London), 1974, 248 670-671, DOI: 10.1038/248670b0

Cambridge Crystallographic Data Centre. Part 3. The unique molecule program.

F. H. Allen, O. Kennard, W. D. S. Motherwell, W. G. Town, D. G. Watson, T. J. Scott, A. C. Larson, J. Appl. Crystallogr., 1974, 7 73-78, DOI: 10.1107/S0021889874008739

1973

Cambridge Crystallographic Data Centre. IV. Preparation of "Interatomic Distances 1960-65".

F. H. Allen, N. W. Isaacs, O. Kennard, W. D. S. Motherwell, R. C. Pettersen, W. G. Town, D. G. Watson, J. Chem. Inf. Model., 1973, 13 211-218, DOI: 10.1021/c160051a009

Cambridge Crystallographic Data Centre. II. Structural Data File.

F. H. Allen, O. Kennard, W. D. S. Motherwell, W. G. Town, D. G. Watson, J. Chem. Inf. Model., 1973, 13 119-123, DOI: 10.1021/c160050a006

Crystal and molecular structure of 17β-hydroxyandrost-4-en-3-one (testosterone).

P.J.Roberts, R.C.Pettersen, G.M.Sheldrick, N.W.Isaacs, O.Kennard, J. Chem. Soc. ,Perkin Trans. 2, 1973, 1978-1984, DOI: 10.1039/p29730001978

Concerning the molecular weight and structure of the antibiotic vancomycin.

P. J. Roberts, O. Kennard, K. A. Smith, D. H. Williams, Chem. Commun., 1973, 772b-773b, DOI: 10.1039/C3973000772b

Crystal packing of pyrimidine nucleosides - a study in terms of empirical van der Waals' potential energy.

W. D. S. Motherwell, L. Riva di Sanseverino, O. Kennard, J. Mol. Biol., 1973, 80 405-422, DOI: 10.1016/0022-2836(73)90412-9

The crystal structure of the sesquiterpene (-)-aristolone.

F.H.Allen, O.Kennard, J.Trotter, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1973, 29 1451-1458, DOI: 10.1107/S0567740873004711

The structure of 'high energy' phosphate compounds. II. An X-ray analysis of cyclohexylammonium phosphoenolpyruvate.

D.G.Watson, O.Kennard, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1973, 29 2358-2364, DOI: 10.1107/S0567740873006709

Crystal and molecular structure of cortisol (11β,17α,21-trihydroxypregn-4-ene-3,20 dione)methanol solvate.

P.J.Roberts, J.C.Coppola, N.W.Isaacs, O.Kennard, J. Chem. Soc. ,Perkin Trans. 2, 1973, 774-781, DOI: 10.1039/p29730000774

Crystal and molecular structure oftrans,trans-tetrabenzo(a,c,g,i)cyclododecene.

P.J.Roberts, O.Kennard, J. Chem. Soc. ,Perkin Trans. 2, 1973, 1984-1989, DOI: 10.1039/p29730001984

Crystal and molecular structure of abieslactone, (23R)-3α-methoxy-5α,9β-lanosta-7,24 diene-26,23-lactone.

F.H.Allen, N.W.Isaacs, O.Kennard, W.D.S.Motherwell, J. Chem. Soc. ,Perkin Trans. 2, 1973, 498-503, DOI: 10.1039/p29730000498

Synthesis and structure of trans-trans-tetrabenzo(a,c,g,i) cyclododecene.

I. Agranat, M. A. Kraus, E. D. Bergmann, P. J. Roberts, O. Kennard, Tetrahedron Lett., 1973, 15 1265-1268, DOI: 10.1016/S0040-4039(01)95813-7

Di-sodium-trans-hydroxycyclohexyl phosphate trihydrate, (C6H11O5P)2-Na+23H2O

P.J.Roberts, O.Kennard, Cryst. Struct. Commun., 1973, 2 233-235

Ammonium salts of 2,3-di-isopropylmaleamic acid, C10H16NO-3NH+4.

P.J.Roberts, O.Kennard, Cryst. Struct. Commun., 1973, 2 153-156

Cyclopentene-1,2-dicarboxylic acid N-methyl-half-amide, C8H11NO3.

F.H.Allen, O.Kennard, Cryst. Struct. Commun., 1973, 2 149-152

N-methyl-citraconamic acid.

F.H.Allen, O.Kennard, Cryst. Struct. Commun., 1973, 2 145-148

1972

Packing patterns of crystalline purine nucleosides: a study in terms of empirical van der Waals energy.

W. D. S. Motherwell, N. W. Isaacs, J. Mol. Biol., 1972, 71 231-241, DOI: 10.1016/0022-2836(72)90348-8

Cambridge Crystallographic Data Centre. I. Bibliographic file.

O. Kennard, D. G. Watson, W. G. Town, J. Chem. Inf. Model., 1972, 12 14-19, DOI: 10.1021/c160044a006

Present trends and future developments in structural crystallography.

O. Kennard, Associazione Italiana di Cristallografia, 1972,

Centaurepensin, C19H24Cl11O7.

A.T.Hewson, R.C.Pettersen, O.Kennard, Cryst. Struct. Commun., 1972, 1 383-388

Isolation of centaurepensin, a guaianolide sesquiterpene lactone ester containing two chlorine atoms; determination of structure and absolute configuration by X-ray crystallography.

J. Harley-Mason, A. T. Hewson, O. Kennard, R. C. Pettersen, Chem. Commun., 1972, 460-461, DOI: 10.1039/C39720000460

Crystal and molecular structure of 17α-hydroxyandrost-4-en-3-one (epitestosterone).

N.W.Isaacs, W.D.S.Motherwell, J.C.Coppola, O.Kennard, J. Chem. Soc. ,Perkin Trans. 2, 1972, 2335-2339, DOI: 10.1039/p29720002335

Crystal and molecular structure of 20(S)-hydroxypregn-4-en-3-one [20(S) hydroxyprogesterone].

N.W.Isaacs, W.D.S.Motherwell, J.C.Coppola, O.Kennard, J. Chem. Soc. ,Perkin Trans. 2, 1972, 2331-2335, DOI: 10.1039/p29720002331

An X-ray examination of geometrical factors affecting conjugative overlap between a cyclopropane ring and an adjacent chromophore in two 3,5-cyclosteroid derivatives.

R.C.Pettersen, O.Kennard, W.G.Dauben, J. Chem. Soc. ,Perkin Trans. 2, 1972, 1929-1935, DOI: 10.1039/p29720001929

The structure of adenosine triphosphate.

O. Kennard, N. W. Isaacs, W. D. S. Motherwell, D. G. Watson, in, The Purines: theory and experiment: proceedings of an international symposium held in Jerusalem, 4-8, 1972,

1971

A program for choosing starting sets to be used in the tangent formula structure solution method.

W. D. S. Motherwell, N. W. Isaacs, Acta Crystallogr. ,Sect. A:Cryst. Phys. ,Diffr. ,Theor. Crystallogr., 1971, A27 681-682, DOI: 10.1107/S0567739471001475

The crystal and molecular structure of adenosine triphosphate.

O.Kennard, N.W.Isaacs, W.D.S.Motherwell, J.C.Coppola, D.L.Wampler, A.C.Larson, D.G.Watson, Proc. R. Soc. London,Ser. A, 1971, 325 401-436, DOI: 10.1098/rspa.1971.0177

X-ray crystal structure determination of the more laevorotory diastereoisomer of 2'-O tetrahydropyranyladenosine. Correlation of physical properties of tetrahydropyranyl ethers with absolute configuration.

O.Kennard, W.D.S.Motherwell, J.C.Coppola, B.E.Griffin, C.B.Reese, A.C.Larson, J. Chem. Soc. B, 1971, 1940-1946, DOI: 10.1039/j29710001940

Crystal structure of a cyclopentenylidenephosphorane isolated from the reaction of tri-p-tolylphosphine and dimethyl acetylenedicarboxylate.

O.Kennard, W.D.S.Motherwell, J.C.Coppola, J. Chem. Soc. C, 1971, 2461-2464, DOI: 10.1039/j39710002461

The crystal and molecular structure ofcis-trans-cis-cyclodeca-2,4,8-triene-1,6-dione.

O.Kennard, D.L.Wampler, J.C.Coppola, W.D.S.Motherwell, D.G.Watson, A.C.Larson, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1971, 27 1116-1123, DOI: 10.1107/S0567740871003625

The structure of abieslactone.

J. P. Kutney, N. D. Westcott, F. H. Allen, N. W. Isaacs, O. Kennard, W. D. S. Motherwell, Tetrahedron Lett., 1971, 12 3463-3466, DOI: 10.1016/S0040-4039(01)97206-5

Structure of daunomycin; X-ray analysis of N-Br-acetyl-daunomycin solvate.

R.Angiuli, E.Foresti, L.Riva di Sanseverino, N.W.Isaacs, O.Kennard, W.D.S.Motherwell, D.L.Wampler, F.Arcamone, Nature (London),New Biol., 1971, 234 78-80, DOI: 10.1038/newbio234078a0

X-ray determination of the structure of OO-dimethylipecoside.

O. Kennard, P. J. Roberts, N. W. Isaacs, F. H. Allen, W. D. S. Motherwell, K. H. Gibson, A. R. Battersby, Chem. Commun., 1971, 899-900, DOI: 10.1039/C29710000899

Bellendine, the first proteaceous alkaloid, a γ-pyronotropane: X-ray structure determination by direct methods.

W.D.S.Motherwell, N.W.Isaacs, O.Kennard, I.R.C.Bick, J.B.Bremner, J.Gillard, J. Chem. Soc. D, 1971, 133-134, DOI: 10.1039/c29710000133

Crystal and molecular structure of 5,10-epoxy-, 5,10-epithio-, 5,10-episleno-, and 5,10 epitelluro-5,10-dihydroasanthren.

O.Kennard, D.L.Wampler, J.C.Coppola, W.D.S.Motherwell, F.G.Mann, D.G.Watson, C.H.MacGillavry, C.H.Stam, P.Benci, J. Chem. Soc. C, 1971, 1511-1515, DOI: 10.1039/j39710001511

A goniometer adaptor providing subsidiary translational and rotational adjustments.

W. C. Lister, J. C. Coppola, O. Kennard, J. Appl. Crystallogr., 1971, 4 532-583, DOI: 10.1107/S0021889871099990

1970

The crystal and molecular structure of 1,2,3,4-tetrachloro-5,6-diphenylcalicene.

O.Kennard, K.A.Kerr, D.G.Watson, J.K.Fawcett, Proc. R. Soc. London,Ser. A, 1970, 316 551-573, DOI: 10.1098/rspa.1970.0096

X-ray analysis of the structure of (±)-1-acetyl-3-methylaspidospermidine 9-methiodide.

O.Kennard, K.A.Kerr, D.G.Watson, J.K.Fawcett, L.Riva di Sanseverino, J. Chem. Soc. A, 1970, 1779-1783, DOI: 10.1039/j19700001779

The crystal and molecular structure of eunicellin dibromide, C28H42O9Br2.

O.Kennard, D.G.Watson, L.Riva di Sanseverino, Acta Crystallogr. ,Sect. B:Struct. Crystallogr. Cryst. Chem., 1970, 26 1038-1042, DOI: 10.1107/S0567740870003540

Preparation, reactions, and structure of 5,10-epoxy-, 5,10-epithio-, 5,10-episeleno-, and 5,10-epitelluro-5,10-dihydroarsanthren.

D.W.Allen, J.C.Coppola, O.Kennard, F.G.Mann, W.D.S.Motherwell, D.G.Watson, J. Chem. Soc. C, 1970, 810, DOI: 10.1039/j39700000810

Three-dimensional structure of adenosine triphosphate.

O. Kennard, N. W. Isaacs, J. C. Coppola, A. J. Kirby, S. Warren, W. D. S. Motherwell, D. G. Watson, D. L. Wampler, D. H. Chenery, A. C. Larson, K. A. Kerr, L. Riva di Sanseverino, Nature (London), 1970, 255 333-336, DOI: 10.1038/225333a0

The crystal and molecular structure of allcis-1,6-dichlorodeca-1,3,6,8-tetraene.

O.Kennard, D.G.Watson, J.K.Fawcett, K.A.Kerr, Tetrahedron, 1970, 26 607-613, DOI: 10.1016/S0040-4020(01)97853-6

1969

Etudes cristallographiques en serie sesquiterpenique. II. Structures cristallines et moléculaires de trois dérivés transposés du cypérène.

H.Dreyfus, J.-C.Thierry, R.Weiss, O.Kennard, W.D.S.Motherwell, J.C.Coppola, D.G.Watson, Tetrahedron Lett., 1969, 10 3757-3760, DOI: 10.1016/S0040-4039(01)88506-3

1968

Crystal and molecular structure of bis-(1-m-tolylazo-2-naphtholato)-nickel (II).

N.W.Alcock, R.C.Spencer, R.H.Prince, O.Kennard, J. Chem. Soc. A, 1968, 2383-2388, DOI: 10.1039/j19680002383

Chemical studies of marine invertebrates. IV. Terpenoids LXII. Eunicellin, a diterpenoid of the Gorgonian eunicella stricta. X-ray diffraction analysis of eunicellin dibromide.

O. Kennard, D. G. Watson, L. Riva di Sanseverino, Tetrahedron Lett., 1968, 9 2879-2884, DOI: 10.1016/S0040-4039(00)75652-8

Hirundingenin and anhydrohirundigenin; two natural 15-oxasteroids of plant origin. Chemical and X-ray investigation.

O.Kennard, J.K.Fawcett, D.G.Watson, K.A.Kerr, K.Stockel, W.Stocklin, T.Reichstein, Tetrahedron Lett., 1968, 9 3799-3804, DOI: 10.1016/S0040-4039(01)99105-1

The structure and conformation of 5,10-dihydro-5,10-dimethyl-arsanthren.

O. Kennard, F. G. Mann, D. G. Watson, J. K. Fawcett, K. A. Kerr, Chem. Commun., 1968, 269-271, DOI: 10.1039/C19680000269

1967

The crystal structure of (±)-1-acetyl-16-methylaspidospermidine-4-methiodide.

O. Kennard, K. A. Kerr, D. G. Watson, J. K. Fawcett, L. Riva de Sanseverino, Chem. Commun., 1967, 1286-1287, DOI: 10.1039/C19670001286

Molecular and crystal structure of 1,2,3,4-tetrachloro-5,6-diphenylcalicene.

O. Kennard, D. G. Watson, J. K. Fawcett, K. A. Kerr, Tetrahedron Lett., 1967, 8 3885-3887, DOI: 10.1016/S0040-4039(00)71645-5

Primary crystallographic data.

O. Kennard, J. C. Speakman, J. D. H. Donnay, Acta Crystallogr., 1967, 22 445-449, DOI: 10.1107/S0365110X67000945

The crystal and molecular structure of tomatidine hydrobromide and its relation to the steroidal bromosapogenins.

O.Kennard, L.Riva di Sanseverino, J.S.Rollett, J. Chem. Soc. C, 1967, 956-964, DOI: 10.1039/j39670000956

The molecular and crystal structure of 2α-bromoarborinone. The structure of the triterpene arborinol.

O.Kennard, L.Riva di Sanseverino, J.S.Rollett, Tetrahedron, 1967, 23 131-148, DOI: 10.1016/S0040-4020(01)83294-4

X-ray structure analysis of all-cis-1,6-dichlorocycodeca-1,3,6,8-tetraene.

O. Kennard, D. G. Watson, J. K. Fawcett, K. A. Kerr., Tetrahedron Lett., 1967, 8 3129-3131, DOI: 10.1016/S0040-4039(00)90928-6

1966

The structure of the steroidal bromosapogenins.

R.K.Callow, V.H.T.James, O.Kennard, J.E.Page, P.N.Paton, L.Riva di Sanseverino, J. Chem. Soc. C, 1966, 288-297, DOI: 10.1039/j39660000288

Crystal and molecular structure of acetylselenocholine iodine.

E.Shefter, O.Kennard, Science, 1966, 153 1389-1390, DOI: 10.1126/science.153.3742.1389

Osservazioni sull 'impiego dello schermo a doppia fenditura nel roentgengoniometro Weissenberg.

O. Kennard, L. Riva di Sanseverino, Miner. Petrogr. Acta, 1966, 12 99-109

1965

The complete structure of the triterpene arborinol.

O. Kennard, L. Riva di Sanseverino, H. Vorbrüggen, C. Djerassi, Tetrahedron Lett., 1965, 6 3433-3438, DOI: 10.1016/S0040-4039(01)89324-2