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