Browse by Academic Unit (A-Z)

A

Artymiuk, P.J., Spriggs, R.V. and Willett, P. (2005) Graph theoretic methods for the analysis of structural relationships in biological macromolecules. Journal of the American Society for Information Science and Technology, 56 (5). pp. 518-528. ISSN 1532 - 2882

Ashton, M., Barnard, J., Casset, F., Charlton, M., Downs, G., Gorse, D., Holliday, J.D., Lahana, R. and Willett, P. (2003) Identification of diverse database subsets using property-based and fragment-based molecular descriptions. Quantitative Structure-Activity Relationships, 21 (6). pp. 598-604.

B

Bohl, M., Dunbar, J., Gifford, E.M., Heritage, T., Wild, D.J., Willett, P. and Wilton, D.J. (2003) Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries. Quantitative Structure-Activity Relationships, 21 (6). pp. 590-597. ISSN 1611-0218

C

Charalambous, K., O'Reilly, A.O., Bullough, P.A. and Wallace, B.A. (2009) Thermal and chemical unfolding and refolding of a eukaryotic sodium channel. Biochimica et Biophysica Acta - Biomembranes, 1788 (6). pp. 1279-1286. ISSN 0005-2736

Chen, B., Harrison, R.F., Hert, J., Mpanhanga, C., Willett, P. and Wilton, D.J. (2005) Ligand-based virtual screening using binary kernel discrimination. Molecular Simulation, 31 (8). pp. 597-604. ISSN 0892-7022

Chen, B., Mueller, C. and Willett, P. (2009) Evaluation of a Bayesian inference network for ligand-based virtual screening. Cheminformatics, 1 (5). ISSN 1758-2946

Chiravuri, M., Lee, H., Mathieu, S.L. and Huber, B.T. (2000) Homodimerization via a Leucine Zipper Motif Is Required for Enzymatic Activity of Quiescent Cell Proline Dipeptidase. Journal of Biological Chemistry, 275 (35). pp. 26994-26999. ISSN 1083-351X

E

Edgar, S.J., Holliday, J.D. and Willett, P. (2000) Effectiveness of retrieval in similarity searches of chemical databases: A review of performance measures. Journal of Molecular Graphics and Modelling, 18 (4-5). pp. 343-357. ISSN 1093-3263

G

Gardiner, E.J., Willett, P. and Artymiuk, P.J. (2003) GAPDOCK: A genetic algorithm approach to protein docking in CAPRI round 1. Proteins: Structure, Function, and Genetics, 52 (1). pp. 10-14.

Gedeck, P. and Willett, P. (2001) Visual and computational analysis of structure-activity relationships in high-throughput screening data. Current Opinion in Chemical Biology, 5 (4). pp. 389-395. ISSN 1367-5931

Gillet, V.J., Khatib, W., Willett, P., Fleming, P.J. and Green, D.S.V. (2002) Combinatorial library design: using a multiobjective genetic algorithm. Journal of Chemical Information and Computer Sciences, 42 (2). pp. 375-385. ISSN 0095-2338

Gillet, V.J., Willett, P. and Bradshaw, J. (2003) Similarity searching using reduced graphs. Journal of Chemical Information and Computer Sciences, 43 (2). pp. 338-345. ISSN 0095-2338

Gillet, V.J., Willett, P., Fleming, P.J. and Green, D.V.S. (2002) Designing focused libraries using MoSELECT. Journal of Molecular Graphics and Modelling, 20 (6). pp. 491-498. ISSN 1093-3263

H

Harrison, A-M., South, D.R., Willett, P. and Artymiuk, P.J. (2004) Representation, searching and discovery of patterns of bases in complex RNA structures. Journal of Computer-Aided Molecular Design, 17 (8). pp. 537-549. ISSN 1573-4951

Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P. and Gedeck, P. (2005) Use of the R-group descriptor for alignment-free QSAR. QSAR & Combinatorial Science, 24 (5). pp. 611-619. ISSN 1611-0218

Holliday, J.D., Jelfs, S.P., Willett, P. and Gedeck, P. (2003) Calculation of inter-substituent similarity using R-group descriptors. Journal of Chemical Information and Computer Sciences, 43 (2). pp. 406-411. ISSN 0095-2338

Holliday, J.D., Rodgers, S.L., Willett, P., Chen, M-Y., Mahfouf, M., Lawson, K. and Mullier, G. (2004) Clustering files of chemical structures using the fuzzy k-means clustering method. Journal of Chemical Information and Computer Sciences, 44 (3). pp. 894-902. ISSN 0095-2338

Holliday, J.D., Hu, C.-Y. and Willett, P. (2002) Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings. Combinatorial Chemistry and High Throughput Screening, 5 (2). pp. 155-166. ISSN 1386-2073

J

Jewell, N.E., Turner, D.B., Willett, P. and Sexton, G.J. (2001) Automatic generation of alignments for 3D QSAR analyses. Journal of Molecular Graphics and Modelling, 20 (2). pp. 111-121. ISSN 1093-3263

K

Kennewell, E., Willett, P., Ducrot, P. and Luttmann, C. (2006) Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data. Journal of Computer-Aided Molecular Design, 20 (6). pp. 385-394. ISSN 0920-654X

L

Langton, K.P., Barker, M.D. and McKie, N. (1998) Localization of the Functional Domains of Human Tissue Inhibitor of Metalloproteinases-3 and the Effects of a Sorsby's Fundus Dystrophy Mutation. Journal of Biological Chemistry, 273 (27). pp. 16778-16781. ISSN 0021-9258

M

Mui, E.J., Schiehser, G.A., Milhous, W.K., Hsu, H., Roberts, C.W., Kirisits, M., Muench, S., Rice, D., Dubey, J.P., Fowble, J.W., Rathod, P.K., Queener, S.F., Liu, S.R., Jacobus, D.P., McLeod, R. and Matlashewski, G. (2008) Novel Triazine JPC-2067-B Inhibits Toxoplasma gondii In Vitro and In Vivo. PLoS Neglected Tropical Diseases, 2 (3). e190. ISSN 1935-2735

R

Raymond, J.W., Blankley, C.J. and Willett, P. (2003) Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures. Journal of Molecular Graphics and Modelling, 21 (5). pp. 421-433. ISSN 1093-3263

Raymond, J.W., Gardiner, E.J. and Willett, P. (2002) RASCAL: calculation of graph similarity using maximum common edge subgraphs. The Computer Journal, 45 (6). pp. 631-644. ISSN 1460-2067

Raymond, J.W. and Willett, P. (2002) Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases. Journal of Computer-Aided Molecular Design, 16 (1). pp. 59-71. ISSN 1573-4951

T

Turner, D.B. and Willett, P. (2000) Evaluation of the EVA Descriptor for QSAR Studies: 3. The use of a Genetic Algorithm to Search for Models with Enhanced Predictive Properties (EVA_GA). Journal of Computer-Aided Molecular Design, 14 (1). pp. 1-21. ISSN 1573-4951

Turner, D.B. and Willett, P. (2000) The EVA spectral descriptor. European Journal of Medicinal Chemistry, 35 (4). pp. 367-375. ISSN 0223-5234

W

Willett, P. (2004) The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data. In: Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery. Methods in Molecular Biology (275). Humana Press , New York , pp. 51-63. ISBN 978-1-59259-802-1

Willett, P. (2008) A bibliometric analysis of the literature of chemoinformatics. Aslib Proceedings, 60 (1). pp. 4-17. ISSN 0001-253X

Willett, P. (2006) Enhancing the effectiveness of ligand-based virtual screening using data fusion. QSAR & Combinatorial Science, 25 (12). pp. 1143-1152. ISSN 1611-020X

Willett, P. (2006) Similarity-based virtual screening using 2D fingerprints. Drug Discovery Today, 11 (23-24). pp. 1046-1053. ISSN 1359-6446

X

Xiao, B., Jing, C., Wilson, J.R., Walker, P.A., Vasisht, N., Kelly, G., Howell, S., Taylor, I.A., Blackburn, G.M. and Gamblin, S.J. (2003) Structure and catalytic mechanism of the human histone methyltransferase SET7/9. Nature, 421 (6923). pp. 652-656. ISSN 0028-0836