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