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