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60, 2011, 658-670.

  • Read, S., Bath, P.A., Willett, P. & Maheswaran. “Measuring the spatial accuracy of the spatial scan statistic”. Spatial and Spatio-Temporal Epidemiology, 2, 2011, 69-78.

  • Brackenbury, H.L. & Willett, P. “Secondary school librarians as heads of department in UK schools.” Library Management, 32, 2011, 237-250.

  • Bakri, A. & Willett, P. “Computer science research in Malaysian universities: a bibliometric analysis.” Aslib Proceedings, 63, 2011, 321-335.

  • Willett, P. “Similarity-based data mining in files of two-dimensional chemical structures using fingerprint-based measures of molecular resemblance.” Data Mining and Knowledge Discovery, 1, 2011, 241-251.

  • Gardiner, E.J., Holliday, J.D., O’Dowd, C. & Willett, P. “Effectiveness of 2D fingerprints for scaffold hopping”, Future Medicinal Chemistry, 3, 2011, 405-414.

  • Zhu, Q. & Willett, P. “Bibliometric analysis of Chinese superconductivity research, 1986-2007”. Aslib Proceedings, 63, 2011, 101-119.

  • Willett, P. “Chemoinformatics: a history”. Computational Molecular Science, 1, 2011, 46-56.

  • Willett, P. “Similarity searching using 2D structural fingerprints”. Methods in Molecular Biology, 672, 2010, 133-158 (also In: Bajorath, J. (ed.) Chemoinformatics and Computational Chemical Biology. New York: Springer, 2011)

  • Fuidge, V. & Willett, P. ''The role of the music specialist in music collections in English public libraries”. Brio, 47(2), 2010, 36-46.

  • Al Jishi, R. & Willett, P. “The Journal of Chemical Documentation and the Journal of Chemical Information and Computer Sciences: Publication and citation statistics”. Journal of Chemical Information and Modeling, 50, 2010, 1915-1923.

  • Papadatos, G., Alkarouri, M., Gillet, V.J., Willett, P., Kadirkamanathan, V., Luscombe, C.N., Bravi, G., Richmond, N.J., Pickett, S.D., Hussain, J., Pritchard, J.M., Cooper, A.W.J. & Macdonald, S.J.F. “Lead optimisation using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility and lipophilicity”. Journal of Chemical Information and Modeling, 50, 2010, 1872-1886.

  • Li, J., Sanderson, M., Willett, P., Norris, M. & Oppenheim, C. “Ranking of library and information science researchers: comparison of data sources for correlating citation data and expert judgments”. Journal of Informetrics, 4, 2010, 554-563.

  • Arif, S., Holliday, J.D. & Willett, P. “Inverse frequency weighting of fragments for similarity-based virtual screening.” Journal of Chemical Information and Modeling, 50, 2010, 1340-1349.

  • Chen, B., Mueller, C. & Willett, P. “Combination rules for group fusion in similarity-based virtual screening.” Molecular Informatics, 29, 2010, 533-541.

  • Wong, R., Willett, P. & Allen, F.H. “The scientific impact of the Cambridge Structural Database: a citation-based study”. Journal of Applied Crystallography, 43, 2010, 811-824.

  • Abdo, A., Chen, B., Mueller, C., Salim, N., & Willett, P. “Ligand-based virtual screening using belief networks”. Journal of Chemical Information and Modeling, 50, 2010, 1012-1020.

  • Li, J. & Willett, P. “Bibliometric analysis of Chinese research in cyclisation, Maldi-Tof and antibiotics”. Journal of Chemical Information and Modeling, 50, 2010, 22-29.

  • Willett, P. “A bibliometric analysis of Quantitative Structure-Activity Relationships and QSAR & Combinatorial Science”. QSAR & Combinatorial Science, 28, 2009, 1231-1236.

  • Li, J. & Willett, P. “ArticleRank: a PageRank-based alternative to numbers of citations for analysing citation networks”. Aslib Proceedings, 61, 2009, 605-618.

  • Varin, T., Bureau, R., Mueller, C. & Willett, P. “Clustering files of chemical structures using the Székely-Rizzo generalisation of Ward’s method”. Journal of Molecular Graphics and Modelling, 28, 2009, 187-195.

  • Arif, S.M., Holliday, J.D. & Willett, P. “Analysis and use of fragment occurrence data in similarity-based virtual screening”. Journal of Computer-Aided Molecular Design, 23, 2009, 655-668.

  • Gardiner, E.J., Gillet, V.J., Haranczyk, M., Hert, J., Holliday, J.D., Malin, N., Patel, Y. & Willett, P. “Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance”. Statistical Analysis and Data Mining, 2, 2009, 103-114.

  • Bakri, A. & Willett, P. “The Malaysian Journal of Computer Science 1996-2006: a bibliometric study.” Malaysian Journal of Library and Information Science, 14(2), 2009, 39-49.

  • Birchall, K., Gillet, V.J., Willett, P., Ducrot, P. & Luttmann, C. “Use of reduced graphs to encode bioisosterism for similarity-based virtual screening”. Journal of Chemical Information and Modeling, 49, 2009, 1330-1346.

  • Maheswaran, R., Craigs, C., Read, S., Bath, P.A. & Willett, P. “A graph-theory method for pattern identification in geographical epidemiology – a preliminary application to deprivation and mortality”. International Journal of Health Geographics, 8:28, 2009 (doi: 10.1186/1476-072X-8-28).

  • Chen, B., Mueller, C. & Willett, P. “Evaluation of a Bayesian inference network for ligand-based virtual screening”. Journal of Cheminformatics, 1:5, 2009 (doi: 10.1186/1758-2946-1-5)

  • Arakaki, M. & Willett, P. “Webometric analysis of departments of librarianship and information science: a follow-up study.” Journal of Information Science, 35, 2009, 143-152.

  • Gardiner, E.J., Hunter, C.A. & Willett, P. “Structural fingerprints of transcription factor binding site regions.” Algorithms, 2, 2009, 448-469.

  • Chu, C.W., Holliday, J.D. & Willett, P. “Effect of data standardization on chemical clustering and similarity searching”. Journal of Chemical Information and Modeling, 49, 2009, 155-161.

  • Papadatos, G., Cooper, A.W.J., Kadirkamanathan, V., Macdonald, S.J.F., McLay, I.M., Pickett, S.D., Pritchard, J.M., Willett, P. & Gillet, V.J., “Analysis of neighborhood behaviour in lead optimisation and array design”. Journal of Chemical Information and Modeling, 49, 2009, 195-208.

  • Willett, P. “Similarity methods in chemoinformatics.” Annual Review of Information Science and Technology, 43, 2009, 3-71.

  • Holliday, J.D. & Willett, P. “The influence of the DARC Project on chemoinformatics research at the University of Sheffield.” Actualité Chimique, 320/321, 2008, 45-50.

  • Willett, P. “A bibliometric analysis of chemoinformatics.” Aslib Proceedings, 60, 2008, 4-17.

  • Haranczyk, M., Holliday, J.D., Willett, P. & Gutows, M. “Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine.” Journal of Computational Chemistry, 29, 2008, 1277-1291.

  • Bakri, A. & Willett, P. “The Malaysian Journal of Library and Information Science 1996-2006: a bibliometric study.” Malaysian Journal of Library and Information Science, 13, 2008, 103-116.

  • Willett, P. “From chemical documentation to chemoinformatics: fifty years of chemical information science.” Journal of Information Science, 34, 2008, 477-499.

  • Patel, Y., Gillet, V.J., Howe, T., Pastor, J., Oyarzabal, & Willett, P. “Assessment of additive/non-additive effects in structure-activity relationships: implications for iterative drug design”. Journal of Medicinal Chemistry, 51, 2008, 7552-7562.

  • Chen, B., Harrison, R.F., Papadatos, G., Willett, P., Wood, D.J., Lewell, X.Q., Greenidge, P. & Stiefl, N. “Evaluation of machine-learning methods for ligand-based virtual screening.” Journal of Computer-Aided Molecular Design, 21, 2007, 53-62.

  • Gardiner, E.J., Gillet, V.J., Willett, P. & Cosgrove, D.A. “Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs.” Journal of Chemical Information and Modeling, 47, 2007, 354-366.

  • Willett, P. “A bibliometric analysis of the Journal of Molecular Graphics and Modelling”, Journal of Molecular Graphics and Modelling, 26, 2007, 602-606.

  • Willett, P., Wilton, D.J., Hartzoulakis, B., Tang, R., Ford, J. & Madge, D. “Prediction of ion channel activity using binary kernel discrimination.” Journal of Chemical Information and Modeling, 47, 2007, 1961-1966.

  • Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, Jacoby, E. & Schuffenhauer, A. “New methods for ligand-based virtual screening: use of data-fusion and machine-learning techniques to enhance the effectiveness of similarity searching.” Journal of Chemical Information and Modeling, 46, 2006, 462-470. (***)

  • Wilton, D.J., Harrison, R.F., Willett, P., Delaney, J., Lawson, K. & Mullier, G. “Virtual screening using binary kernel discrimination: analysis of pesticide data.” Journal of Chemical Information and Modeling, 46, 2006, 471-477.

  • Chen, B., Harrison, R.F., Pasupa, K., Wilton, D.J., Willett, P., Wood, D.J. & Lewell, X.Q. “Virtual screening using binary kernel discrimination: effect of noisy training data and the optimisation of performance.” Journal of Chemical Information and Modeling, 46, 2006, 478-486.

  • Barker, E.J., Buttar, D., Cosgrove, D.A., Gardiner, E.J., Gillet, V.J., Kitts, P. & Willett, P. “Scaffold-hopping using clique detection applied to reduced graphs.” Journal of Chemical Information and Modeling, 46, 2006, 503-511.

  • Rhodes, N.J., Clark, D.E. & Willett, P. “Similarity searching in databases of flexible 3D structures using autocorrelation vectors derived from smoothed bounded distance matrices.” Journal of Chemical Information and Modeling, 46, 2006, 615-619.

  • Mpamhanga, C.P., Chen, B., McLay, I.M. & Willett, P. “Knowledge based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions.” Journal of Chemical Information and Modeling, 46, 2006, 686-698.

  • Hirons, L., Gardiner, E.J., Hunter, C.A. & Willett, P. “Structural DNA profiles: single sequence queries.” Journal of Chemical Information and Modeling, 46, 2006, 743-752.

  • Gardiner, E.J., Hirons, L., Hunter, C.A. & Willett, P. “Genomic data analysis using DNA structure: an analysis of conserved nongenic sequences and ultraconserved elements.” Journal of Chemical Information and Modeling, 46, 2006, 753-761.

  • Bohl, M., Wendt, B., Heritage, T.H., Richmond, N. & Willett, P. “Unsupervised 3D ring template searching as an ideas generator for scaffold hopping by LAMDA, RigFit and Field-Based Similarity Search (FBSS) methods.” Journal of Chemical Information and Modeling, 46, 2006, 1882-1890.

  • Penas, C.S. & Willett, P. “Gender differences in publication and citation counts in librarianship and information science research”. Journal of Information Science, 32, 2006, 480-485.

  • Kennewell, E.A., Willett, P., Ducrot, P. & Luttmann, C. “Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data.” Journal of Computer-Aided Molecular Design, 20, 2006, 385-394.

  • Whittle, M., Gillet, V.J., Willett, P. & Loesel, J. “Analysis of data fusion methods in virtual screening: theoretical model”. Journal of Chemical Information and Modeling, 46, 2006, 2193-2205.

  • Whittle, M., Gillet, V.J., Willett, P. & Loesel, J. “Analysis of data fusion methods in virtual screening: similarity and group fusion”. Journal of Chemical Information and Modeling, 46, 2006, 2206-2219.

  • Richmond, N.J., Abrams, C., Wolohan, P.R.N., Abrahamian, E., Willett, P., & Clark, R.D. “GALAHAD. 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D.” Journal of Computer-Aided Molecular Design, 20, 2006, 567-587.

  • Willett, P. “The Porter stemming algorithm: then and now.” Program, 40, 2006, 219-223.

  • Willett, P. “Similarity-based virtual screening using 2D fingerprints.” Drug Discovery Today, 11, 2006, 1046-1053. (***)

  • Willett, P. “Enhancing the effectiveness of ligand-based virtual screening using data fusion.” QSAR and Combinatorial Science, 25, 2006, 1143-1152.

  • Artymiuk, P.J., Spriggs, R.V & Willett, P. “Graph theoretic methods for the analysis of structural relationships in biological macromolecules”. Journal of the American Society for Information Science and Technology, 56, 2005, 518-528.

  • Willett, P. “Searching techniques for databases of two- and three-dimensional chemical structures.” Journal of Medicinal Chemistry, 48, 2005, 4183-4199. (***)

  • Bayley, M.J., Gardiner, E.J., Willett, P. & Artymiuk, P.J. “A Fourier fingerprint-based method for protein surface representation.” Journal of Chemical Information and Modeling, 45, 2005, 696-707.

  • Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P. & Gedeck, P. “Use of the R-Group Descriptor for alignment-free QSAR.” QSAR and Combinatorial Science, 24, 2005, 611-619.

  • Holliday, J.D., Salim, N. & Willett, P. “On the magnitudes of coefficient values in the calculation of chemical similarity and dissimilarity” American Chemical Society Symposium Series, 894, 2005, 77-95.

  • Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E. & Schuffenhauer, A. “Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbour information.” Journal of Medicinal Chemistry, 48, 2005, 7049-7054.

  • Bath, P.A., Craigs, C., Maheswaran, R., Raymond, J. & Willett, P. “Use of graph theory to identify patterns of deprivation, high morbidity and mortality in public health datasets”. Journal of the American Medical Informatics Association, 12, 2005, 630-641.

  • Chen, B., Harrison, R.F., Hert, J., Mpanhanga, C., Willett, P. & Wilton, D.J. “Ligand-based virtual screening using binary kernel discrimination.” Molecular Simulation, 31, 2005, 597-604.

  • Salim, N., Holliday, J.D. & Willett, P. “On the significance of topological-indices based non-binary molecular similarity measures.” Sains Malaysiana, 33(2), 2004, 157-172.

  • Holliday, J.D., Rodgers, S.L., Willett, P., Chen, M.-Y., Mahfouf, M., Lawson, K. & Mullier, G. “Clustering files of chemical structures using the fuzzy k-means clustering method”. Journal of Chemical Information and Computer Sciences, 44, 2004, 894-902.

  • Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E. & Schuffenhauer, A. “Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures.” Journal of Chemical Information and Computer Sciences, 44, 2004, 1177-1185. (***)

  • Richmond, N.J., Willett, P., & Clark, R.D. “Alignment of three-dimensional molecules using an image recognition algorithm”. Journal of Molecular Graphics and Modelling, 23, 2004, 199-209.

  • Whittle, M., Gillet, V.J., Willett, P., Alex, A. & Losel, J. “Enhancing the effectiveness of virtual screening by fusing nearest-neighbour lists: A comparison of similarity coefficients” Journal of Chemical Information and Computer Sciences, 44, 2004, 1840-1848.

  • Gardiner, E.J., Hunter, C.A., Lu, X.-J. & Willett, P. “A structural similarity analysis of double-helical DNA.” Journal of Molecular Biology, 343, 2004, 879-889.

  • Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E. & Schuffenhauer, A. “Topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.” Organic and Biomolecular Chemistry, 2, 2004, 3256-3266. (***)

  • Bishop, N., Gillet, V.J., Holliday, J.D. & Willett, P. “Chemoinformatics research at the University of Sheffield: a history and citation analysis”. Journal of Information Science, 29, 2003, 249-267.

  • Gaizauskas, R., Demetriou, G., Artymiuk, P.J. & Willett, P. “Protein structures and information extraction from biological texts: the PASTA system”. Bioinformatics, 19, 2003, 135-143. (***)

  • Brown, N., Willett, P., Wilton, D.J. & Lewis, R.A. “Generation and display of activity-weighted chemical hyperstructures”. Journal of Chemical Information and Computer Sciences, 43, 2003, 288-297.

  • Raymond, J.W., Blankley, C.J. & Willett, P. “Comparison of chemical clustering methods using graph-based and fingerprint-based similarity measures”. Journal of Molecular Graphics and Modelling, 21, 2003, 421-433.

  • Raymond, J.W. & Willett, P. “A line graph algorithm for clustering chemical structures based on common substructural cores”. MATCH, 48, 2003, 197-207.

  • Gillet, V.J., Willett, P. & Bradshaw, J. “Similarity searching using reduced graphs”. Journal of Chemical Information and Computer Sciences, 43, 2003, 338-345. (***)

  • Holliday, J.D., Jelfs, S.P., Willett, P. & Gedeck, P. “Calculation of inter-substituent similarity using R-Group Descriptors”. Journal of Chemical Information and Computer Sciences, 43, 2003, 406-411.

  • Spriggs, R.V., Artymiuk, P.J. & Willett, P. “Searching for patterns of amino acids in 3D protein structures”. Journal of Chemical Information and Computer Sciences, 43, 2003, 412-421. (***)

  • Salim, N., Holliday, J.D. & Willett, P. “Combination of fingerprint-based similarity coefficients using data fusion”. Journal of Chemical Information and Computer Sciences, 43, 2003, 435-442. (***)

  • Rhodes, N., Willett, P., Calvet, A. & Humblet, A. “CLIP: Similarity searching of 3D databases using clique detection”. Journal of Chemical Information and Computer Sciences, 43, 2003, 443-448.

  • Whittle, M., Willett, P., Klaffke, W. & van Noort, P. “Evaluation of similarity measures for searching the Dictionary of Natural Products database”. Journal of Chemical Information and Computer Sciences, 43, 2003, 449-457.

  • Wilton, D., Willett, P., Mullier, G. & Lawson, K. “Comparison of ranking methods for virtual screening in lead-discovery programmes”. Journal of Chemical Information and Computer Sciences, 43, 2003, 469-474. (***)

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

  • Holliday, J.D., Salim, N., Whittle, M. & Willett, P. “Analysis and display of the size dependence of chemical similarity coefficients”, Journal of Chemical Information and Computer Sciences, 43, 2003, 819-828. (***)

  • Raymond, J.W. & Willett, P. “Similarity searching in databases of flexible 3D structures using smoothed bounded distance matrices”, Journal of Chemical Information and Computer Sciences, 43, 2003, 908-916.

  • Gardiner, E.J., Hunter, C.A., Packer, M.J. & Willett, P. “Sequence-dependent DNA structure: a database of octamer structural parameters”. Journal of Molecular Biology, 332, 2003, 1025-1035.

  • Alemayehu, N. & Willett, P. “The effectiveness of stemming for the retrieval of Amharic language text.” Program, 37, 2003, 254-259.

  • Harrison, A.-M., South, D.R., Willett, P. & Artymiuk, P.J. “Representation, searching and discovery of patterns of bases in complex RNA structures”. Journal of Computer-Aided Molecular Design, 17, 2003, 537-549.

  • Raymond, J.W., Gardiner, E.J. & Willett, P. “Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm.” Journal of Chemical Information and Computer Sciences, 42, 2002, 305-316. (***)

  • Gillet, V.J., Khatib, W., Willett, P., Fleming, P.J. & Green, D.S.V. “Combinatorial library design: using a multiobjective genetic algorithm.” Journal of Chemical Information and Computer Sciences, 42, 2002, 375-385. (***)

  • Gillet, V.J., Willett, P., Fleming, P.J. & Green, D.V.S. “Designing focused libraries using MoSELECT.” Journal of Molecular Graphics and Modelling, 20, 2002, 491-498.

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

  • Nakayama, S.-I. & Willett, P. “A sphere-based descriptor for matching protein structures.” Journal of Molecular Modelling, 8, 2002, 199-207.

  • Alemayehu, N. & Willett, P. “Stemming of Amharic words for information retrieval.” Literary and Linguistic Computing, 17, 2002, 1-17.

  • Raymond, J.W. & Willett, P. “Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases”, Journal of Computer-Aided Molecular Design, 16, 2002, 59-71.

  • Raymond, J.W., Gardiner, E.J. & Willett, P. “RASCAL: Calculation of graph similarity using maximum common edge subgraphs”. Computer Journal, 45, 2002, 631-644. (***)

  • Bath, P.A., Craigs, C., Maheswaran, R., Raymond, J.W. & Willett, P. “Validation of graph-theoretical methods for pattern identification in public health datasets”. Health Informatics Journal,

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