Peter WillettPERSONAL DETAILS

Date of birth: 20th April 1953Current appointment: Professor of Information Science (1991 to date), Information School, University of SheffieldAcademic qualifications

DSc in Information Studies, University of Sheffield (1997) PhD Computer Analysis of Chemical Reaction Information for Storage and Retrieval in

Information Studies, University of Sheffield (1979) MSc in Information Studies, University of Sheffield (1976) MA in Natural Sciences (Chemistry), University of Oxford (1975)

Professional qualifications Fellow (2000) of the International Union of Pure and Applied Chemistry Member (1979) and Fellow (1989) of the Institute of Information Scientists

PROFESSIONAL ACTIVITIES

Awards Recipient (in 2010) of the Patterson-Crane Award of the Dayton and Columbus

Chapter of the American Chemical Society, which is made for contributions to chemical information

Recipient (in 2009) of the Emerald Outstanding Paper Award for the paper “A bibliometric analysis of the literature of chemoinformatics” published in Aslib Proceedings

Recipient (in 2005) of the annual Award for Computers in Chemical and Pharmaceutical Research of the American Chemical Society, which is made for contributions to the development of chemical computing

Recipient (in 2002) of the Lynch Award of the Chemical Structure Association Trust, which is made every three years in recognition of significant contributions to the development of chemical structure handling.

Recipient (in 2001) of the annual Tony Kent Strix Award of the Institute of Information Scientists, which is made in recognition of outstanding practical innovation or achievement in the field of information retrieval.

Recipient (in 1997) of the annual Distinguished Lecturer Award of the New Jersey Chapter of the American Society for Information Science, which is made for work of international importance in the field of information science.

Recipient (in 1993) of the Skolnik award of the Division of Chemical Information of the American Chemical Society, which is made for work of international importance in the field of chemical information science.

Other Marks of Recognition Included in: Who’s Who in Science and Engineering since 1995; Who’s Who since

2004; and Who’s Who in the World since 2008 Elected as the 82nd member of the International Academy of Mathematical Chemistry

(2011) Consultant for many life sciences firms, both national and international, on topics

relating to chemical information systems. Much of the research work of my group has subsequently been taken up and

implemented in operational retrieval systems of various kinds that are used by (principally) pharmaceutical companies throughout the world. Some of the software has been distributed on a commercial basis by Tripos Inc. (the PROTEP, GASP and GALAHAD programs) and by the Cambridge Crystallographic Data Centre (the GOLD

program). Software royalties to the University of Sheffield for these programs currently exceed £870K.

Major Committee Membership (Recent) Member of Sub-Panel 36 (Communication, Cultural and Media Studies, Library and

Information Management) for REF2014 Member of AHRC Peer Review College (2009-2013) Member of the Research Information Network Consultative Group for the Physical

Sciences, Technology and Engineering (2009 to date) Trustee of LHASA Ltd. (2008 to date). Chair of Panel 6 of the Arts and Humanities Research Council (2006-2008) Member of the Research Committee of the Arts and Humanities Research Council

(2006-2008). Deputy Chair of Sub-panel 37 (Library and Information Management) for RAE 2008

(2005-2008). Trustee of the Chemical Structure Association Trust (2001 to date) Committee member (1998-2000 and 2003-05) and Chair (2001-2003) of the Board of

Governors of the Cambridge Crystallographic Data Centre. President (1998-2002) of the Chemical Structure Association. Editorial Boards (Current) Journal of Cheminformatics (2008 to date) Associate Editor of Computational Molecular Science (2008 to date) Journal of Computer-Aided Molecular Design (2000 to date) Journal of Molecular Graphics and Modelling (1998 to date)Refereeing and External Examining Refereeing of articles for 76 different journals: Refereeing of grant proposals for 20 national and international funding agencies: Acting as external examiner for the MSc ChemInformatics programme at UMIST

(2001-2005) and a member of external departmental review panels at the University of Strathclyde (2005-06) and the University of Hamburg (2007-08)

External examiner for MSc, PhD and DSc theses for 25 universities Advisor for promotion or chair committees for 24 universities (

RESEARCH

Research InterestsCurrent principal interests involve:

The use of cluster analysis, genetic algorithms, graph theory, machine learning and similarity methods in chemoinformatics

The use of citation data for the quantitative evaluation of academic research performance.

Previous interests have involved: Design of combinatorial libraries The correlation of DNA sequences and DNA structures Applications of graph theory and similarity techniques in structural biology Applications of information retrieval in humanities computing 3D pharmacophore searching The use of clustering and morphological analysis methods for text databases Database applications of parallel processors Identification and conflation of word variants in text databases. The automatic indexing of chemical reaction databases

Research Management Awarded 88 research grants and contracts to a total value of £5.8 million. These

grants have come from 35 different funding agencies in Belgium, France, Holland, Italy, Switzerland and the USA, as well as the UK, and have involved research

councils, other public sector and charity organisations, and national and international companies

Supervised 67 research theses (65 PhD, 2 MSc), and am currently supervising a further 3 PhD theses.

PUBLICATIONS

Books1. Martin. Y.C. & Willett, P. (Editors). Designing Bioactive Molecules: Three-Dimensional

Techniques and Applications. Washington: American Chemical Society, 1998, 276 pages.

2. Belkin, P., Willett, P. & Desai, N. (Editors) SIGIR ’97. Proceedings of the Twentieth Annual International Conference on Research and Development in Information Retrieval. New York: Association for Computing Machinery, 1997. 348 pages.

3. Sparck Jones, K. & Willett, P. (Editors) Readings in Information Retrieval. San Francisco: Morgan Kaufmann, 1997, 589 pages. (***)

4. Korfhage, R., Rasmussen, E.M. & Willett, P. (Editors) SIGIR ’93. Proceedings of the Sixteenth Annual International Conference on Research and Development in Information Retrieval. New York: Association for Computing Machinery, 1993. 361 pages.

5. Ash, J.E., Warr, W.A. & Willett, P. (Editors) Chemical Structure Systems. Chichester: Ellis Horwood, 1991. 351 pages.

6. Warr, W.A., Willett, P. & Downs, G.M. (Editors) Directory of Chemistry Software. Oxford: Cherwell Scientific Publishing and the American Chemical Society, 1991. 204 pages.

7. Willett, P. Three-Dimensional Chemical Structure Handling. Taunton: Research Studies Press, 1991. 255 pages.

8. Willett, P. & Rasmussen, E.M. Parallel Database Processing. Text Retrieval and Cluster Analysis using the Distributed Array Processor. London: Pitman, 1990. 173 pages.

9. Bain, M., Bland, R., Burnard, L., Duke, J., Edwards, C., Lindsey, D., Rossitter, N. & Willett, P. Free Text Retrieval Systems: a Review and Evaluation. London: Taylor Graham, 1989. 120 pages.

10. Willett, P. (Editor) Document Retrieval Systems. London: Taylor Graham, 1988. 292 pages.

11. Ashford, J. & Willett, P. Text Retrieval and Document Databases. Lund, Sweden: Chartwell-Bratt, 1988. 120 pages.

12. Willett, P. Similarity and Clustering in Chemical Information Systems. Letchworth: Research Studies Press, 1987. 254 pages.

13. Willett, P. (Editor) Modern Approaches to Chemical Reaction Searching. Aldershot: Gower, 1986. 266 pages.

14. Ash, J.E., Chubb, P.A., Ward, S.E., Welford, S.M., & Willett, P. Communication, Storage and Retrieval of Chemical Information. Chichester: Ellis Horwood, 1985. 297 pages.

Book Chapters1. Holliday, J.D. & Willett, P. “Representation and searching of chemical-structure

information in patents.” In: Lupu, M., Mayer, K., Tait, J.I. & Trippe, A.J. (editors), Current Challenges in Patent Information Retrieval, pp. 343-356. Berlin: Springer Verlag, 2011.

2. Whittle, M., Gillet, V.J. & Willett, P. “A simulation study of the use of similarity fusion for ligand-based virtual screening”. In: Lodhi, H. & Yamanishi, Y. (editors). Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques. pp. 46-59. Hershey PA, IGI Global, 2010.

3. Willett, P. “Information retrieval and chemoinformatics: is there a bibliometric link?” In: Larsen, B., Schneider, J.W., Åström, F. & Schlemmer, B. (editors). The Janus Faced Scholar - a Festschrift in Honour of Peter Ingwersen. pp. 107-115. Copenhagen,

Royal School of Library and Information Science, 2010 (also at http://www.issi-society.info/peteringwersen/pif_online.pdf)

4. Willett, P. “Chemoinformatics.” In: Bates, M.J. (editor). Encyclopedia of Library and Information Sciences, 3rd edition. pp 920-929. London: Taylor & Francis, 2009.

5. Willett, P. “From chemical documentation to chemoinformatics: 50 years of chemical information science”. In: Gilchrist, A. (editor) Information Science in Transition. pp 129-168. London: Facet Publishing, 2009.

6. Bath, P.A., Craigs, C., Maheswaran, R., Raymond, J. & Willett, P. “Pattern identification in public health datasets: the potential offered by graph theory”. In: Wise, S. & Craglia, M. (editors) GIS and Evidence-Based Policy Making. pp 159-176. London: CRC Press, 2008.

7. Gillet, V.J. & Willett, P. “Compound selection using measures of similarity and dissimilarity.” In: Triggle, D.J. & Taylor, J.B. (editors). Comprehensive Medicinal Chemistry II. Vol. 4 pp. 167-192. Oxford: Elsevier, 2007.

8. Hert, J., Willett, P. & Wilton, D.J. “New methods for similarity-based virtual screening”. In: Jacoby, E. (editor). Chemogenomics: Knowledge-Based Approaches to Drug Discovery. pp. 133-156. London: Imperial College Press, 2006.

9. Gillet, V.J. & Willett, P. “Chemoinformatics techniques for processing chemical structure databases.” In: Ekins, S. (editor). Computer Applications in Pharmaceutical Research and Development. pp. 187-208. New York: Wiley-Interscience, 2006.

10. Willett, P. “The evaluation of retrieval effectiveness in chemical database searching.” In: Tait, J.I. (editor). Charting a New Course: Natural Language Processing and Information Retrieval. Essays in Honour of Karen Spärck Jones. pp. 239-254. Dordrecht: Springer, 2005.

11. Willett, P. “A history of chemoinformatics.” In: Gasteiger, J. (editor). Handbook of Chemoinformatics. pp. 6-20. Weinheim: Wiley-VCH, 2003.

12. Willett, P. “Similarity searching in chemical structure databases”. In: Gasteiger, J. (editor). Handbook of Chemoinformatics. pp. 904-915. Weinheim: Wiley-VCH, 2003.

13. Willett, P. “The evaluation of molecular similarity and molecular diversity methods using biological activity data.” In: Bajorath, J, (editor). Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery. pp. 51-63. Totowa NJ: Humana Press, 2003. Also published in Methods in Molecular Biology, 275, 2004, 51-63.

14. Raymond, J.W. & Willett, P. “Calculation of 2D molecular similarity using a maximum common edge subgraph isomorphism algorithm.” In: Ford, M., Livingstone, D., Dearden, J. & Van de Waterbeemd, H. (editors). EuroQSAR 2002. Designing Drugs and Crop Protectants: Processes, Problems and Solutions. pp. 421-427. Oxford: Blackwell Publishing, 2003.

15. Gillet, V.J. & Willett, P. “Computational methods for the analysis of molecular diversity” In: van der Goot, H. (editor) Trends in Drug Research III. pp. 125-133. Oxford: Elsevier, 2002.

16. Willett, P. “Similarity searching in chemical databases using molecular fields and data fusion.” In: Carbo-Dorca, R. & Mezey, P. (editors) The Fundamentals of Molecular Similarity. pp. 51-66. Amsterdam: Kluwer Academic/Plenum Publishers, 2001.

17. Gillet, V.J. & Willett, P. “Dissimilarity-based compound selection for library design.” In: Ghose, A.K. & Viswanadhan, V.N. (Editors) Combinatorial Library Design and Evaluation: Principles, Software Tools and Applications in Drug Discovery. pp. 379-398. New York: Marcel Dekker, 2001.

18. Turner, D.B. & Willett, P. “EVA QSAR: development of models with enhanced predictivity (EVA_GA).” In: Gundertofte, K. & Jørgensen, F.S. (editors) Molecular Modelling and Prediction of Bioactivity. pp. 331-2. New York: Kluwer Academic/Plenum Publishers, 2000.

19. Jones, G., Willett, P. & Glen, R.C. “GASP: Genetic Algorithm Superimposition Program.” In: Guner, O. (editor) Pharmacophore Perception, Development and Use in Drug Design. pp. 85-106. La Jolla CA: International University Line, 2000.

20. Willett, P. “Chemical structure handling.” In: Clark, D.E. (editor) Evolutionary Algorithms in Computer-Aided Molecular Design. pp. 115-135. Weinheim: Wiley-VCH, 2000.

21. Barnard, J.M., Downs, G.M. & Willett, P. “Descriptor-based similarity measures for screening chemical databases.” In: Bohm, H.-J. & Schneider, G. (editors) Virtual Screening for Bioactive Molecules. pp. 59-80. Weinheim: Wiley-VCH, 2000.

22. Willett, P. “Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms”. In: Truhlar, D.G., Howe, W.J., Hopfinger, A.J., Blaney, J.D. & Dammkoehler, R. (editors) Rational Drug Design. pp. 11-38. New York: Springer Verlag, 1999.

23. Willett, P. “Subset-selection methods for chemical databases”. In: Dean, P.M. & Lewis, R.A. (editors) Molecular Diversity in Drug Design. pp. 115-140. Amsterdam: Kluwer, 1999

24. Warr, W.A. & Willett, P. “The principles and practice of 3D database searching”. In: Martin, Y.C. & Willett, P. (editors). Designing Bioactive Molecules: Three-Dimensional Techniques and Applications. pp. 73-95. Washington: American Chemical Society, 1998.

25. Martin. Y.C. & Willett, P. (editors). “Summary and future developments”. In: Martin. Y.C. & Willett, P. Designing Bioactive Molecules: Three-Dimensional Techniques and Applications. pp. 253-260. Washington: American Chemical Society, 1998.

26. Thorner, D.A., Wild, D.J., Willett, P. & Wright, P.M. “Calculation of structural similarity by the alignment of molecular electrostatic potentials”. In: Kubinyi, H., Folkers, G. & Martin, Y.C. (editors) 3D QSAR in Drug Design. Volume 2. Ligand-Protein Interactions and Molecular Similarity. pp. 301-320. Leiden: Kluwer/ESCOM, 1998.

27. Heritage, T.W., Ferguson, A.M., Turner, D.B. & Willett, P. “EVA - a novel theoretical descriptor for QSAR studies”. In: Kubinyi, H., Folkers, G. & Martin, Y.C. (editors) 3D QSAR in Drug Design. Volume 2. Ligand-Protein Interactions and Molecular Similarity. pp. 381-398. Leiden: Kluwer/ESCOM, 1998.

28. Willett, P. “Structural similarity measures for database searching”. In: Schleyer, P.von.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F. & Schriener, P.R. (editors) Encyclopedia of Computational Chemistry. Volume 4, pp. 2748-2756. Chichester: John Wiley, 1998.

29. Willett, P. “Generation of equifrequently occurring groups of attributes”. In: Back, T., Fogel, D. & Michalewicz, Z. (editors) Handbook of Evolutionary Computing. pp. G2.2:1-6. New York: Oxford University Press USA, 1997.

30. Willett, P. “Using computational tools to analyze molecular diversity”. In: DeWitt, S.H. & Czarnik, A.W. (editors) A Practical Guide to Combinatorial Chemistry. pp. 17-48. Washington: American Chemical Society, 1997.

31. Willett, P. "Processing databases of chemical and biological structures on the Distributed Array Processor". In: Keane, J.A. (editor) Parallel Information Processing. pp. 239-253. Cheltenham: Stanley Thornes, 1996.

32. Jones, G., Willett, P. & Glen, R.C. "Genetic algorithms for chemical structure handling and molecular recognition". In: Devillers, J. (editor) Genetic Algorithms in Molecular Modelling. pp. 211-242. London: Academic Press, 1996.

33. Furner, J., Ellis, D. & Willett, P. "The representation and comparison of hypertext documents using graphs". In: Agosti, M. & Smeaton, A.F. (editors) Information Retrieval and Hypertext. pp. 75-96. Boston: Kluwer Academic Publishers, 1996.

34. Artymiuk, P.J., Grindley, H.M., MacKenzie, A.B., Rice, D.W., Ujah, E.C. & Willett, P. "PROTEP: a program for graph-theoretic similarity searching of the 3-D structures in the Protein Data Bank". In: Carbo, R. (editor) Molecular Similarity and Reactivity: from Quantum Chemical to Phenomenological Approaches. pp. 123-140. Netherlands: Kluwer Academic Publishers, 1995.

35. Artymiuk, P.J., Poirrette, A.R., Rice, D.W. & Willett, P. “Comparison of protein folds and sidechain clusters using algorithms from graph theory.” In: Bailey, S., Hubbard, R.

& Waller, D.A. (editors) From First Map to Final Model. pp. 71-81. Daresbury: Science and Engineering Research Council, 1995.

36. Grindley, H.M. & Willett, P. "Similarity searching in databases of three-dimensional molecules and macromolecules". In: Kent, A. & Williams, J.G. (editors) Encyclopaedia of Microcomputers. Volume 15. pp. 313-335. New York: Marcel Dekker, 1994.

37. Downs, G.M. & Willett, P. "Clustering of chemical-structure databases for compound selection". In: van de Waterbeemd, H. (editor) Advanced Computer-Assisted Techniques in Drug Discovery. pp. 111-130. New York: VCH, 1994.

38. Willett, P. "Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures". In: Dean, P.M. (editor) Molecular Similarity in Drug Design. pp. 110-137. Glasgow: Chapman and Hall, 1994.

39. Willett, P. "Similarity searching in databases of three-dimensional chemical structures". In: Bock, H.H., Lenski, W. & Richter, M.M. (editors) Information Systems and Data Analysis. Prospects, Foundations and Applications. pp. 280-293. Heidelberg: Springer Verlag, 1993.

40. Willett, P. "Database searching using array processors". In: Evans, D.J. (Editor) Advances in Parallel Computing, 2, pp. 23-46. London: JAI Press, 1992.

41. Downs, G.M. & Willett, P. "The use of similarity and clustering techniques for the prediction of molecular properties". In: Devillers, J. & Karcher, W. (Editors) Applied Multivariate Analysis in SAR and Environmental Studies. pp. 247-279. Brussels, European Communities, 1991.

42. Willett, P. "The future of chemical structure systems". In: Ash, J.E., Warr, W.A. & Willett, P. (Editors) Chemical Structure Systems. pp 329-337. Chichester: Ellis Horwood, 1991.

43. Manson, G.A., Cringean, J.K. & Willett, P. "The use of transputers for text scanning of bibliographical databases". In: Freeman, L. & Phillips, C. (Editors) Applications of Transputers 1. pp. 237-243. Amsterdam: IOS Press, 1990.

44. Lynch, M.F. & Willett, P. "The effects of hardware and software developments on basic research in information science". In: Feeny, M. & Merry, K. (Editors) Information Technology and the Research Process. pp. 114-129. London: Bowker-Saur, 1990.

45. Willett, P. "Laboratory experimentation: an experimentalist's viewpoint". In: Bawden, D. (Editor) User-Oriented Evaluation of Information Systems and Services. pp. 180-187. Aldershot: Gower, 1990.

46. Willett, P. "Algorithms for the calculation of similarity in chemical structure databases". In: Johnson, M.A. & Maggiora, G.M. (editors) Concepts and Applications of Molecular Similarity. pp. 43-63. New York: Wiley, 1990.

47. Artymiuk, P.J., Grindley, H.M., Mitchell, E.M., Rice, D.W. & Willett, P. "Graph matching techniques for databases of three-dimensional chemical structures". In: Bawden, D. & Mitchell, E.M. (Editors) Chemical Information Systems. Beyond The Structure Diagram. pp. 50-62. Chichester: Ellis Horwood. 1990.

48. Willett, P. "Ranking and clustering of chemical structure databases." In: Jochum, C., Hicks, M.G. & Sunkel, J. (Editors) Physical Property Prediction in Organic Chemistry. pp 191-207. Berlin: Springer Verlag, 1988.

49. Willett, P. "The reaction indexing problem." In: Willett, P. (Editor) Modern Approaches to Chemical Reaction Searching, pp 1-17. Aldershot: Gower, 1986.

Refereed Journal Articles1. Holliday, J.D., Kanoulas, E., Malim, N. & Willett, P. “Multiple search methods for

similarity-based virtual screening: analysis of search overlap and precision.” Journal of Cheminformatics. In preparation. Journal of Cheminformatics, 3:29, 2011 (doi: 10.1186/1758-2946-3-29).

2. Broadley, R. & Willett, P. “Effective public library outreach to homeless people.” Library Review, 60, 2011, 658-670.

3. 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.

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

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

6. 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.

7. 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.

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

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

10. 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)

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

12. 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.

13. 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.

14. 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.

15. 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.

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

17. 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.

18. 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.

19. 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.

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

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

22. 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.

23. 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.

24. 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.

25. 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.

26. 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.

27. 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).

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)

29. 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.

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

31. 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.

32. 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.

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

34. 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.

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

36. 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.

37. 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.

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

39. 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.

40. 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.

41. 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.

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

43. 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.

44. 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. (***)

45. 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.

46. 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.

47. 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.

48. 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.

49. 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.

50. 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.

51. 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.

52. 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.

53. 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.

54. 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.

55. 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.

56. 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.

57. 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.

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

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

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

61. 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.

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

63. 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.

64. 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.

65. 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.

66. 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.

67. 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.

68. 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.

69. 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.

70. 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.

71. 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. (***)

72. 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.

73. 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.

74. 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.

75. 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. (***)

76. 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.

77. 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. (***)

78. 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.

79. 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.

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

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

82. 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.

83. 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. (***)

84. 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. (***)

85. 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.

86. 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.

87. 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. (***)

88. 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.

89. 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. (***)

90. 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.

91. 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.

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

93. 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.

94. 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. (***)

95. 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. (***)

96. 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.

97. 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. (***)

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

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

100. 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.

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

102. 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, 8, 2002, 167-173.

103. Raymond, J.W. & Willett, P. “Maximum common subgraph isomorphism algorithms for the matching of chemical structures”. Journal of Computer-Aided Molecular Design, 16, 2002, 521-533. (***)

104. Bohl, M., Dunbar, J.B., Gifford, E.M., Heritage, T., Wild, D.J., Willett, P. & Wilton, D.J. “Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries”. Quantitative Structure-Activity Relationships, 21, 2002, 590-597.

105. Ashton, M., Barnard, J., Casset, F., Charlton, M., Downs, G., Gorse, D., Holliday, J., Lahana, R. & Willett, P. “Identification of diverse subsets using property-based and fragment-based molecular descriptions”. Quantitative Structure-Activity Relationships, 21, 2002, 598-604.

106. Nakayama, S.-I., Mitsusada, E., Willett, P. & Yoshida, M. “A similarity score of protein three dimensional structures by hard ball model using a genetic algorithm (2): Overlapping of helix and sheet portions”. Journal of Computer-Aided Chemistry, 3, 2002, 117-123.

107. Verdonk, M.L., Cole, J.C., Watson, P., Gillet, V.J. & Willett, P. “SuperStar: improved knowledge-based interaction fields for protein binding sites.” Journal of Molecular Biology, 307, 2001, 841-859.

108. Gardiner, E.J., Willett, P. & Artymiuk, P.J. “Native protein docking using a genetic algorithm.” Proteins: Structure, Function and Genetics, 44, 2001, 44-56. (***)

109. Redman, J., Willett, P., Allen, F.H. & Taylor, R. “A citation analysis of the Cambridge Crystallographic Data Centre.” Journal of Applied Crystallography, 34, 2001, 375-380.

110. Jewell, N.E., Turner, D.B., Willett, P. & Sexton, G.J. “Automatic generation of alignments for 3D QSAR analyses.” Journal of Molecular Graphics and Modelling, 20, 2001, 111-121.

111. Watson, P., Willett, P., Gillet, V.J. & Verdonk, M.L. “Calculating the knowledge-based similarity of functional groups using crystallographic data.” Journal of Computer-Aided Molecular Design, 15, 2001, 835-857.

112. Martin, Y.C., Willett, P., Lajiness, M., Johnson, M., Maggiora, G., Martin, E., Bures, M.G., Gasteiger, J., Cramer, R.D., Pearlman, R.S. & Mason, J.S. “Diverse viewpoints on computational aspects of molecular diversity.” Journal of Combinatorial Chemistry, 3, 2001, 231-25.

113. Willett, P. “Applications of information retrieval methods in computer-aided drug discovery”. Jurnal Teknologi Maklumat, 1, 2001, 17-31.

114. Gillet, V.J. & Willett, P. “Introduction to computer-assisted combinatorial chemistry”. Thai Journal of Pharmaceutical Sciences, 25, 2001, 31-39.

115. Gedeck, P. & Willett, P. “Visual and computational analysis of structure-activity relationships in high-throughput screening data.” Current Opinion in Chemical Biology, 5, 2001, 389-395. (***)

116. Schofield, H., Wiggins, G. & Willett, P. “Recent developments in chemoinformatics education.” Drug Discovery Today, 6, 2001, 931-934.

117. Willett, P. “Textual and chemical information retrieval: different applications but similar algorithms.” Information Research, 5(2), 2000, at URL http://InformationR.net/ir/5-2/infres52.html

118. Willett, P. “Chemoinformatics - similarity and diversity in chemical libraries.” Current Opinion in Biotechnology, 11, 2000, 85-88. (***)

119. Ekmekcioglu, F.C. & Willett, P. “Effectiveness of stemming for Turkish text retrieval.” Program, 34, 2000, 195-200.

120. Turner, D.B. & Willett, P. “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, 2000, 1-21.

121. Rhodes, N., Willett, P., Dunbar, J. & Humblet, C. “Bit-string methods for selective compound acquisition.” Journal of Chemical Information and Computer Sciences, 40, 2000, 210-214.

122. Gardiner, E.J., Willett, P. & Artymiuk, P.J. “Graph-theoretic techniques for macromolecular docking” Journal of Chemical Information and Computer Sciences, 40, 2000, 273-279.

123. Schuffenhauer, A, Gillet, V.J. & Willett, P. “Similarity searching in files of 3D chemical structures: analysis of the BIOSTER database using 2D fingerprints and molecular field descriptors.” Journal of Chemical Information and Computer Sciences, 40, 2000, 295-307.

124. Turner, D.B. & Willett, P. “The EVA spectral descriptor.” European Journal of Medicinal Chemistry, 35, 2000, 367-375.

125. Nakayama, S.-I., Yoshida, M. & Willett, P. “A similarity score of protein three-dimensional structures by hard ball using a genetic algorithm.” Journal of Computer-Aided Chemistry, 1, 2000, 15-21.

126. Furner, J, Ellis, D. & Willett, P. “Inter-linker consistency in the manual construction of hypertext documents.” ACM Computing Surveys Symposium on Hypertext and Hypermedia, at http://www.acm.org/pubs/contents/journals/surveys/1999-31 and at http://www.acm.org/sigweb/ComputingSurveysSymposium/.

127. Edgar, S.J., Holliday, J.D. & Willett, P. “Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures.” Journal of Molecular Graphics and Modelling, 18, 2000, 343-357.

128. Ginn, C.M.R., Willett, P. & Bradshaw, J. “Combination of molecular similarity measures using data fusion.” Perspectives in Drug Discovery and Design, 20, 2000, 1-16. (***)

129. Thomas, O. & Willett, P. “Webometric analysis of departments of librarianship and information science.” Journal of Information Science, 26, 2000, 421-428. (***)

130. Neilson, K. & Willett, P. “United Kingdom regional newspapers on the World-Wide Web.” Aslib Proceedings, 51, 1999, 78-90.

131. Turner, D.B., Willett, P., Ferguson, A.M. & Heritage, T. “Evaluation of a novel infra-red range vibration-based descriptor (EVA) for QSAR studies. 2. Model validation using a benchmark steroid dataset”. Journal of Computer-Aided Molecular Design, 13, 1999, 271-296.

132. Gillet, V.J., Willett, P., Bradshaw, J. & Green, D. “Selecting combinatorial libraries to optimise diversity and physical properties.” Journal of Chemical Information and Computer Sciences, 39, 1999, 169-177. (***)

133. Quarmby, K.L., Willett, P. & Wood, F.E. “Follow-up study of graduates from the MSc Information Management programme at the University of Sheffield.” Journal of Information Science, 25, 1999, 147-155.

134. Jones, G., Willett, P., Glen, R.C., Leach, A.R. & Taylor, R. “Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries.” ACS Symposium Series, 719, 1999, 271-291.

135. Turner, D.B., Willett, P., Ferguson, A.M. & Heritage, T.W. “Development and validation of the EVA descriptor for QSAR studies.” ACS Symposium Series, 719, 1999, 312-329.

136. Seel, M., Turner, D.B. & Willett, P. “Effect of parameter variations on the effectiveness of HQSAR analyses.” Quantitative Structure-Activity Relationships, 18, 1999, 245-252.

137. Bayley, M.J. & Willett, P. “Binning schemes for partition-based compound selection.” Journal of Molecular Graphics and Modelling, 17, 1999, 10-18.

138. Willett, P. “Dissimilarity-based algorithms for selecting structurally diverse sets of compounds.” Journal of Computational Biology, 6, 1999, 447-457.

139. Bayley, M.J., Jones, G., Willett, P. & Williamson, M.P. “GENFOLD: a genetic algorithm for folding protein structures using NMR restraints”. Protein Science, 7, 1998, 491-499.

140. Gillet, V.J., Willett, P. & Bradshaw, J. "Identification of biological activity profiles using substructural analysis and genetic algorithms". Journal of Chemical Information and Computer Sciences, 38, 1998, 165-179. (***)

141. Santos, M., Willett, P. & Wood, F.E. “Research degrees in librarianship and information science: a survey of master’s and doctoral students from the Department of Information Studies, University of Sheffield”. Journal of Librarianship and Information Science, 30, 1998, 49-56.

142. Gillet, V.J., Wild, D.J., Willett, P. & Bradshaw, J. “Similarity and dissimilarity methods for processing chemical structure databases.” Computer Journal, 41, 1998, 547-558.

143. Thorner, D.A., Wild, D.J., Willett, P. & Wright, P.M. “Calculation of structural similarity by the alignment of molecular electrostatic potentials”. Perspectives in Drug Discovery and Design, 9-11, 1998, 301-320.

144. Heritage, T.W., Ferguson, A.M., Turner, D.B. & Willett, P. “EVA - a novel theoretical descriptor for QSAR studies”. Perspectives in Drug Discovery and Design, 9-11, 1998, 381-398.

145. Gardiner, E.J., Holliday, J.D., Willett, P., Wilton, D.J. & Artymiuk, P.J. “Selection of reagents for combinatorial synthesis using clique detection.” Quantitative Structure-Activity Relationships, 17, 1998, 232-236.

146. Cosgrove, D.A. & Willett, P. “SLASH: a program for analysing the functional groups in molecules.” Journal of Molecular Graphics and Modelling, 16, 1998, 19-32.

147. Drayton, S.K., Edwards, K., Jewell, N.E., Turner, D.B., Wild, D.J., Willett, P., Wright, P.M. & Simmons, K. “Similarity searching in files of three-dimensional chemical structures: identification of bioactive molecules.” Internet Journal of Chemistry, at URL http://www.ijc.com/articles/1998v1/37/.

148. Schinke, R., Greengrass, M., Robertson, A.M. & Willett, P. “Retrieval of morphological variants in searches of Latin text databases”. Computers and the Humanities, 31, 1998, 409-432.

149. van de Waterbeemd, H., Carter, R.E., Grassy, G., Kubinyi, H., Martin, Y.C., Tute, M.S. & Willett, P. “Glossary of terms used in computational drug design”. Pure and Applied Chemistry, 69, 1997, 1137-1152. Reprinted in Annual Reports in Medicinal Chemistry, 33, 1998, 397-410.

150. Robertson, A.M. & Willett, P. “Applications of n-grams in textual information systems”. Journal of Documentation, 54, 1998, 48-69. (***)

151. Willett, P., Barnard, J.M. & Downs, G.M. “Chemical similarity searching.” Journal of Chemical Information and Computer Sciences, 38, 1998, 983-996. (***)

152. Willett, P. “Computational tools for the analysis of molecular diversity”. Perspectives in Drug Discovery and Design, 7/8, 1997, 1-11.

153. Turner, D.B., Tyrrell, S.M. & Willett, P. "Rapid quantification of molecular diversity for selective database acquisition". Journal of Chemical Information and Computer Sciences, 37, 1997, 18-22. (***)

154. Ginn, C.M.R., Turner, D.B., Willett, P., Ferguson, A.M. & Heritage, T.W. "Similarity searching in files of three-dimensional chemical structures: evaluation of the EVA descriptor and combination of rankings using data fusion." Journal of Chemical Information and Computer Sciences, 37, 1997, 23-37. (***)

155. Thorner, D.A., Willett, P., Wright, P.M. & Taylor, R. "Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs". Journal of Computer-Aided Molecular Design, 11, 1997, 163-174.

156. Jones, G., Willett, P., Glen, R.C., Leach, A.R. & Taylor, R. “Development and validation of a genetic algorithm for flexible docking.” Journal of Molecular Biology, 267, 1997, 727-748. (***)

157. Artymiuk, P.J., Poirrette, A.R., Rice, D.W. & Willett, P. “A polymerase I palm in adenylyl cyclase?” Nature, 388, 1997, 33-34. (***)

158. Gillet, V.J., Willett, P. & Bradshaw, J. "The effectiveness of reactant pools for generating structurally diverse combinatorial libraries". Journal of Chemical Information and Computer Sciences, 37, 1997, 731-740. (***)

159. Goddard, C.A., Willett, P. & Wood, F.E. “The use and value of MSc in Information Studies/Information Management dissertations at the University of Sheffield.” Aslib Proceedings, 49, 1997, 229-237.

160. Turner, D.B., Willett, P., Ferguson, A.M. & Heritage, T.W. “Evaluation of a novel infra-red range vibration-based descriptor (EVA) for QSAR studies. I: General application”. Journal of Computer-Aided Molecular Design, 11, 1997, 409-422. (***)

161. Bruno, I.J., Kemp, N.M., Artymiuk, P.J. & Willett, P. “Representation and searching of carbohydrate structures using graph-theoretic techniques”. Carbohydrate Research, 304, 1997, 61-67.

162. Poirrette, A.R., Artymiuk, P.J., Rice, D.W. & Willett, P. “Comparison of protein surfaces using a genetic algorithm”. Journal of Computer-Aided Molecular Design, 11, 1997, 557-569.

163. Snarey, M., Terret, N.K., Willett, P. & Wilton, D.J. “Comparison of algorithms for dissimilarity-based compound selection.” Journal of Molecular Graphics and Modelling, 15, 1997, 372-385. (***)

164. Greengrass, M., Schinke, R., Robertson, A.M. & Willett, P. "PhiloFacs: a tool for searching Latin text databases". History and Computing, 9, 1997, 29-35.

165. Holliday, J.D. & Willett, P. “Identification of common structural features in sets of ligands using a genetic algorithm”. Journal of Molecular Graphics and Modelling, 15, 1997, 221-232.

166. Clarke, S.J. & Willett, P. “Estimating the recall performance of Web search engines”. Aslib Proceedings, 49, 1997, 184-189. (***)

167. Gardiner, E.J., Artymiuk, P.J. & Willett, P. “Clique-detection algorithms for matching three-dimensional molecular structures.” Journal of Molecular Graphics and Modelling, 15, 1997, 245-253.

168. Artymiuk, P.J., Poirrette, A.R., Rice, D.W. & Willett, P. "Biotin carboxylase comes into the fold". Nature Structure Biology, 3, 1996, 128-132. (***)

169. Ellis, D., Furner-Hines, J. and Willett, P. "On the creation of hypertext links in full-text documents: measurement of retrieval effectiveness". Journal of the American Society for Information Science, 47, 1996, 287-300.

170. Ekmekçioglu, F.C., Lynch, M.F., Robertson, A.M., Sembok, T.M.T. & Willett, P. "Comparison of n-gram matching and stemming for term conflation in English, Malay and Turkish texts". Text Technology, 6(1), 1996, 1-14.

171. Wild, D.J. & Willett, P. "Similarity searching in files of three-dimensional chemical structures: alignment of molecular electrostatic potentials with a genetic algorithm". Journal of Chemical Information and Computer Sciences, 36, 1996, 159-167. (***)

172. Thorner, D.A., Wild, D.J., Willett, P. & Wright, P.M. "Similarity searching in files of three-dimensional chemical structures: flexible field-based searching of molecular electrostatic potentials". Journal of Chemical Information and Computer Sciences, 36, 1996, 900-908. (***)

173. Schinke, R., Greengrass, M., Robertson, A.M. & Willett, P. "A stemming algorithm for Latin text databases". Journal of Documentation , 52, 1996, 172-187.

174. Holliday, J.D. & Willett, P. "Definitions of ‘dissimilarity’ for dissimilarity-based compound selection". Journal of Biomolecular Screening, 1, 1996, 145-151.

175. Robertson, A.M & Willett, P. "An upperbound to the performance of ranked-output searching: optimal weighting of query terms using a genetic algorithm". Journal of Documentation, 52, 1996, 405-420.

176. Jones, G., Willett, P. & Glen, R.C. "Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation". Journal of Molecular Biology, 245, 1995, 43-53. (***)

177. Lim, B.S. & Willett, P. "The citedness of publications by United Kingdom schools and departments of library and information studies". Journal of Information Science, 21, 1995, 68-71.

178. Artymiuk, P.J., Rice, D.W., Poirrette, A.R. & Willett, P. "b-glucosyl transferase and phosphorylase reveal their common theme". Nature Structural Biology, 2, 1995, 117-120.

179. Allen, F.H., Bath, P.A. & Willett, P. "Angular spectroscopy: rapid visualisation of three-dimensional substructure dissimilarity using valence angle or torsion angle descriptors". Journal of Chemical Information and Computer Sciences, 35, 1995, 261-271.

180. Kirriemuir, J. W. & Willett, P. "Identification of duplicate and near-duplicate full-text records in database-search outputs using hierarchic cluster analysis". Program, 29, 1995, 241-256.

181. Bath, P.A., Poirrette, A.R., Willett, P. & Allen, F.H. "The extent of the relationship between the graph-theoretical and the geometrical shapes of molecules". Journal of Chemical Information and Computer Sciences, 35, 1995, 714-716.

182. Furner, J. & Willett, P. "A survey of hypertext-based public-access point-of-information systems in United Kingdom libraries". Journal of Information Science , 21, 1995, 243-255.

183. Furner-Hines, J. & Willett, P. "The use of the World-Wide Web in UK academic libraries". Aslib Proceedings, 47, 1995, 23-32.

184. Turner, D.B., Willett, P., Ferguson, A.M. & Heritage, T.W. "Similarity searching in files of three-dimensional chemical structures: evaluation of similarity coefficients and standardisation methods for field-based similarity searching. SAR and QSAR in Environmental Research, 3, 1995, 101-130.

185. Downs, G.M., Gill, G.S. Willett, P. & Walsh, P.T. "Automated descriptor selection and hyperstructure generation to assist SAR studies". SAR and QSAR in Environmental Research, 3, 1995, 253-264.

186. Jones, G., Willett, P. & Glen, R.C. "A genetic algorithm for flexible molecular overlay and pharmacophore detection". Journal of Computer-Aided Molecular Design, 9, 1995, 532-549. (***)

187. Holliday, J.D., Ranade, S.S. & Willett, P. "A fast algorithm for selecting sets of dissimilar structures from large chemical databases". Quantitative Structure-Activity Relationships, 14, 1995, 501-506. (***)

188. Ekmekçioglu, F.C., Lynch, M.F. & Willett, P. "Development and evaluation of conflation techniques for the implementation of a document retrieval system for Turkish text databases". New Review of Document and Text Management, 1, 1995, 131-146.

189. Willett, P. "Genetic algorithms in molecular recognition and design". Trends in Biotechnology, 13, 1995, 516-521. (***)

190. Artymiuk, P.J., Poirrette, A.R., Rice, D.W. & Willett, P. "The use of graph-theoretic methods for the comparison of the structures of biological macromolecules". Topics in Current Chemistry, 174, 1995, 73-103.

191. Downs, G.M. & Willett, P. "Similarity searching in databases of chemical structures". Reviews in Computational Chemistry, 7, 1995, 1-66. (***)

192. Jones, G. & Willett, P. "Docking small-molecule ligands into active sites". Current Opinion in Biotechnology, 6, 1995, 652-656.

193. Willett, P. "Searching for pharmacophoric patterns in databases of three-dimensional chemical structures". Journal of Molecular Recognition, 8, 1995, 290-303.

194. Ingwersen, P. & Willett, P. "An introduction to algorithmic and cognitive approaches for information retrieval". Libri, 45, 1995, 160-177.

195. Ellis, D., Furner-Hines, J. & Willett, P. "Measuring the degree of similarity between objects in text retrieval systems". Perspectives in Information Management, 3, 1994, 128-149.

196. Bures, M.G., Martin, Y.C. & Willett, P. "Searching techniques for databases of three-dimensional chemical structures". Topics in Stereochemistry, 21, 1994, 467-511.

197. Jones, G., Robertson, A.M. & Willett, P. "An introduction to genetic algorithms and to their use in information retrieval". Online and CD-ROM Review, 18, 1994, 3-13.

198. Brown, R.D., Downs, G.M., Jones, G. & Willett, P. "A hyperstructure model for chemical structure handling: techniques for substructure searching". Journal of Chemical Information and Computer Sciences, 34, 1994, 47-53.

199. Artymiuk, P.J., Grindley, H.M., Poirrette, A.R., Rice, D.W., Ujah, E.C. & Willett, P. "Identification of b-sheet motifs, of j-loops and of patterns of amino-acid residues in three-dimensional protein structures using a subgraph-isomorphism algorithm". Journal of Chemical Information and Computer Sciences, 34, 1994, 54-62.

200. Brown, R.D., Jones, G.J., Willett, P. & Glen, R.C. "Matching two-dimensional chemical graphs using genetic algorithms". Journal of Chemical Information and Computer Sciences, 34, 1994, 63-70.

201. Bath, P.A., Poirrette, A.R., Willett, P. & Allen, F.H. "Similarity searching in files of three-dimensional chemical structures: comparison of fragment-based measures of shape similarity". Journal of Chemical Information and Computer Sciences, 34, 1994, 141-147.

202. Clark, D.E., Jones, G., Willett, P., Kenny, P.W. & Glen, R.C. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: comparison of conformational-searching algorithms for flexible searching". Journal of Chemical Information and Computer Sciences, 34, 1994, 197-206. (***)

203. Wild, D.J. & Willett, P. "Similarity searching in files of three-dimensional chemical structures. Implementation of atom mapping on the Distributed Array Processor DAP-610, The MasPar MP-1104 and the Connection Machine CM-200". Journal of Chemical Information and Computer Sciences, 34, 1994, 224-231.

204. Ellis, D., Furner-Hines, J. & Willett, P. "On the creation of hypertext links in full-text documents: measurement of inter-linker consistency". Journal of Documentation, 50, 1994, 67-98.

205. Robertson, A.M. & Willett, P. "Generation of equifrequent groups of words using a genetic algorithm". Journal of Documentation, 50, 1994, 213-232.

206. Downs, G.M., Willett, P. & Fisanick, W. "Similarity searching and clustering of chemical-structure databases using molecular property data". Journal of Chemical Information and Computer Sciences, 34, 1994, 1094-1102. (***)

207. Poirrette, A.R., Artymiuk, P.J., Grindley, H.M., Rice, D.W. & Willett, P. "Structural similarity between binding sites in influenza sialidase and isocitrate dehydrogenase: implications for an alternative approach to rational drug design". Protein Science, 3, 1994, 1128-1130.

208. Artymiuk, P.J., Poirrette, A.R., Grindley, H.M., Rice, D.W. & Willett, P. "A graph-theoretic approach to the identification of three-dimensional patterns of amino acid side-chains in protein structures. Journal of Molecular Biology, 243, 1994, 327-344. (***)

209. Artymiuk, P.J., Rice, D.W., Poirrette, A.R. & Willett, P. "A tale of two synthetases". Nature Structural Biology, 1, 1994, 758-760. (***)

210. Grindley, H.M., Artymiuk, P.J., Rice, D.W. & Willett, P. "Identification of tertiary structure resemblance in proteins using a maximal common subgraph isomorphism algorithm". Journal of Molecular Biology, 229, 1993, 707-721. (***)

211. Poirrette, A.R., Willett, P. & Allen, F.H. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: characterisation and use of generalised torsion angle screens". Journal of Molecular Graphics, 11, 1993, 2-14.

212. Artymiuk, P.J., Grindley, H.M., Kumar, K., Rice, D.W. & Willett, P. "Three-dimensional structural resemblance between the ribonuclease H and connection domains of HIV

reverse transcriptase revealed using graph theoretical techniques". FEBS Letters, 324, 1993, 15-21.

213. Shaw, R.J. & Willett, P. "On the non-random nature of nearest-neighbour document clusters". Information Processing and Management, 29, 1993, 449-452.

214. Robertson, A.R. & Willett, P. "A comparison of spelling-correction methods for the identification of word forms in historical text databases". Literary and Linguistic Computing, 8, 1993, 143-152.

215. Frith, A.R., Robertson, A.M. & Willett, P. "Effectiveness of similarity measures and of query expansion techniques for searching databases of 16th, 17th and 18th century English text". Journal of Document and Text Management, 1, 1993, 155-172.

216. Clark, D.E., Willett, P. & Kenny, P.W. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: implementation of flexible searching". Journal of Molecular Graphics, 11, 1993, 146-156.

217. Bath, P.A., Morris, C.A. & Willett, P. "Effect of standardisation on fragment-based measures of structural similarity". Journal of Chemometrics, 7, 1993, 543-550.

218. Willett, P. "A review of three-dimensional chemical structure retrieval systems". Journal of Chemometrics, 6, 1992, 289-305.

219. Ekmekcioglu, F.C., Robertson, A.M. & Willett, P. "Effectiveness of query expansion in ranked-output document-retrieval systems". Journal of Information Science, 18, 1992, 139-147.

220. Artymiuk, P.J., Grindley, H.M., Park, J.E., Rice, D.W. & Willett, P. "Three-dimensional structural resemblance between leucine aminopeptidase and carboxypeptidase A revealed by graph-theoretical techniques". FEBS Letters, 303, 1992, 48-52.

221. Popovic, M. & Willett, P. "The effectiveness of stemming for natural-language access to Slovene textual data". Journal of the American Society for Information Science, 43, 1992, 384-390. (***)

222. Bradley, S.J., Willett, P. & Wood, F.E. "A publication and citation analysis of the Department of Information Studies, University of Sheffield, 1980-1990". Journal of Information Science, 18, 1992, 225-232.

223. Brown, R.D., Downs, G.M., Willett, P. & Cook, A.P.F "A hyperstructure model for chemical structure handling: generation and atom-by-atom searching of hyperstructures". Journal of Chemical Information and Computer Sciences, 32, 1992, 522-531.

224. Artymiuk, P.J., Bath, P.A., Grindley, H.M., Pepperrell, C.A., Poirrette, A.R., Rice, D.W., Thorner, D.A., Wild, D.J., Willett, P., Allen, F.H. & Taylor, R. "Similarity searching in databases of three-dimensional molecules and macromolecules". Journal of Chemical Information and Computer Sciences, 32, 1992, 617-630.

225. Clark, D.E., Willett, P. & Kenny, P.J. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of smoothed bounded-distance matrices for the representation and searching of conformationally-flexible molecules". Journal of Molecular Graphics, 10, 1992, 194-204.

226. Al-Hawamdeh, S., Smith, G. & Willett, P. "Paragraph-based access to full-text documents using a hypertext system". Program, 25, 1991, 119-132.

227. Peat, H.J. & Willett, P. "The limitations of term co-occurrence data for query expansion in document retrieval systems". Journal of the American Society for Information Science, 42, 1991, 378-383. (***)

228. Willett, P., Wilson, T. & Reddaway, S.F. "Atom-by-atom searching using massive parallelism. Implementation of the Ullmann subgraph isomorphism algorithm on the Distributed Array Processor". Journal of Chemical Information and Computer Sciences, 31, 1991, 225-233.

229. Cringean, J.K., England, R., Manson G.A. & Willett, P. "Network design for the implementation of text searching using a multicomputer". Information Processing and Management, 27, 1991, 265-283.

230. Clark, D.E., Willett, P. & Kenny, P.W. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of smoothed bounded distances for

incompletely specified query patterns". Journal of Molecular Graphics, 9, 1991, 157-160.

231. Pepperrell, C.A., Poirrette, A.R., Willett, P. & Taylor, R. "Development of an atom-mapping procedure for similarity searching in databases of three-dimensional chemical structures". Pesticide Sciences, 33, 1991, 97-111.

232. Pepperrell, C.A. & Willett, P. "Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances". Journal of Computer-Aided Molecular Design, 5, 1991, 455-474.

233. Rogers, H.J. & Willett, P. "Searching for historical word forms in text databases using spelling-correction methods: reverse error and phonetic coding methods". Journal of Documentation, 47, 1991, 333-353.

234. Al-Hawamdeh, S., deVere, R., Smith, G. & Willett, P. "Using nearest neighbour searching techniques to access full-text documents". Online Review, 15, 1991, 173-191.

235. Poirrette, A.R., Willett, P. & Allan, F.H. "Pharmacophoric pattern matching in files of three-dimensional chemical structures: characterisation and use of generalised valence angle screens". Journal of Molecular Graphics, 9, 1991, 203-217.

236. Cringean, J.K., England, R., Manson, G.A. & Willett, P. "Nearest-neighbour searching in files of text signatures using transputer networks". Electronic Publishing: Origination, Dissemination and Design, 4, 1991, 185-203.

237. Mitchell, E.M., Artymiuk, P.J., Rice, D.W. & Willett, P. "Use of techniques derived from graph theory to compare secondary structure motifs in proteins". Journal of Molecular Biology, 212, 1990, 151-166. (***)

238. Artymiuk, P.J., Rice, D.W., Mitchell, E.M. & Willett, P. "Structural resemblance between the families of bacterial signal-transduction proteins and of G proteins revealed by graph theoretical techniques". Protein Engineering, 4, 1990, 39-43. (***)

239. Cringean, J.K., Pepperrell, C.A., Poirrette, A.R. & Willett, P. "Selection of screens for three-dimensional substructure searching". Tetrahedron Computer Methodology, 3, 1990, 37-46.

240. Popovic, M. & Willett, P. "Processing of documents and queries in a Slovene language free text retrieval system". Literary and Linguistic Computing, 5, 1990, 182-190.

241. Ormerod, A., Willett, P. & Bawden, D. "Further comparative studies of fragment weighting schemes for substructural analysis". Quantitative Structure-Activity Relationships, 9, 1990, 302-312.

242. Lynch, M.F. & Willett, P. "Chemical structure handling: a review of current research in the Department of Information Studies, University of Sheffield". CHIMICA Oggi, 8(12), 1990, 55-63.

243. Pepperrell, C.A., Taylor, R. & Willett, P. "Implementation and use of an atom-mapping procedure for similarity searching in databases of 3-D chemical structures". Tetrahedron Computer Methodology, 3, 1990, 575-593.

244. Rasmussen, E.M., Willett, P., Wilson, T., Manson, G.A. & Wilson, G.A. "Searching of chemical structure databases using parallel computer hardware". Analytica Chimica Acta, 235, 1990, 77-86.

245. Martin, Y.C., Bures, M.G. & Willett, P. "Searching databases of three-dimensional structures". Reviews in Computational Chemistry, 1, 1990, 213-263.

246. Willett, P. "Textual and chemical information processing using parallel computer hardware". Journal of Information Science, 15, 1989, 223-236.

247. Lipscombe, K.J., Lynch, M.F. & Willett, P. "Chemical structure processing". Annual Review of Information Science and Technology, 24, 1989, 189-238.

248. Al-Hawamdeh, S. & Willett, P. "Comparison of index term weighting schemes for the ranking of paragraphs in full-text documents". International Journal of Information and Library Research, 1, 1989, 116-130.

249. Rasmussen, E.M. & Willett, P. "Efficiency of hierarchic agglomerative clustering using the ICL Distributed Array Processor." Journal of Documentation, 45, 1989, 1-24.

250. Wade, S.J., Willett, P. & Bawden, D. "SIBRIS: the Sandwich Interactive Browsing and Ranking Information System". Journal of Information Science, 15, 1989, 249-260.

251. Artymiuk, P.J., Mitchell, E.M., Rice, D.W. & Willett, P. "Searching techniques for databases of protein secondary structures". Journal of Information Science, 15, 1989, 287-298.

252. Willett, P. & Wood, F.E. "Use of the INSTRUCT text retrieval program at the Department of Information Studies, University of Sheffield". Education for Information, 7, 1989, 133-141.

253. Brint, A.T., Davies, H.M., Mitchell, E.M. & Willett, P. "Rapid geometric searching in protein structures." Journal of Molecular Graphics, 7, 1989, 48-53.

254. El-Hamdouchi, A. & Willett, P. "Comparison of hierarchic agglomerative clustering methods for document retrieval." Computer Journal, 32, 1989, 220-227. (***)

255. Biru, T., El-Hamdouchi, A., Rees, R.S. & Willett, P. "Inclusion of relevance information in the term discrimination model". Journal of Documentation, 45, 1989, 85-109.

256. Ormerod, A., Willett, P. & Bawden, D. "Comparison of fragment weighting schemes for substructural analysis". Quantitative Structure-Activity Relationships, 8, 1989, 115-129.

257. Croft, W.B., Lucia, T.J., Cringean, J. & Willett, P. "Retrieving documents by plausible inference: an experimental study". Information Processing and Management, 25, 1989, 599-614. (***)

258. Al-Hawamdeh, S. & Willett, P. "Paragraph-based nearest neighbour searching in full-text documents". Electronic Publishing: Origination, Dissemination and Design, 2, 1989, 179-192.

259. Wade, S.J. & Willett, P. "INSTRUCT: a teaching package for experimental methods in information retrieval. Part III. Browsing, clustering and query expansion." Program, 22, 1988, 44-61.

260. El-Hamdouchi, A. & Willett, P. "An improved algorithm for the calculation of exact term discrimination values." Information Processing and Management, 24, 1988, 17-22.

261. Rasmussen, E.M., Downs, G.M. & Willett, P. "Automatic classification of chemical structure databases using a highly parallel array processor." Journal of Computational Chemistry, 9, 1988, 378-386.

262. Wade, S.J., Willett, P., Robinson, B., Vickery, A. & Vickery, B. "A comparison of knowledge-based and statistically-based approaches to reference retrieval." Online Review, 12, 1988, 91-108.

263. Willett, P. "Recent trends in hierarchic document clustering: a critical review." Information Processing and Management, 24, 1988, 577-597. (***)

264. Carroll, D.M., Pogue, C.A. & Willett, P. "Bibliographic pattern matching using the ICL Distributed Array Processor." Journal of the American Society for Information Science, 39, 1988, 390-399.

265. Brint, A.T., Gillet, V.J., Lynch, M.F., Willett, P., Manson, G.A. & Wilson, G.A. "Chemical graph matching using transputer networks." Parallel Computing, 8, 1988, 295-300.

266. Pogue, C.A., Rasmussen, E.M. & Willett, P. "Searching and clustering of databases using the ICL Distributed Array Processor." Parallel Computing, 8, 1988, 399-407.

267. Cringean, J.K., Manson, G.A., Willett, P. & Wilson, G.A. "Efficiency of text scanning in bibliographic databases using microprocessor-based, multiprocessor networks." Journal of Information Science, 14, 1988, 335-345.

268. Brint, A.T. & Willett, P. "Upperbound procedures for the identification of similar three-dimensional chemical structures." Journal of Computer-Aided Molecular Design, 2, 1988, 311-320.

269. Downs, G.M., Lynch, M.F., Willett, P., Manson, G.A. & Wilson, G.A. "Transputer implementations of chemical substructure searching algorithms". Tetrahedron Computer Methodology, 1, 1988, 207-217.

270. Willett, P. "Software and hardware techniques for string searching in serial document databases." World Patent Information, 10, 1988, 120-129.

271. Willett, P. "A review of chemical structure retrieval systems." Journal of Chemometrics, 1, 1987, 139-155.

272. Lynch, M.F. & Willett, P. "Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985." Journal of Information Science, 13, 1987, 221-234.

273. Lynch, M.F. & Willett, P. "Current research into chemical and textual information retrieval at the Department of Information Studies, University of Sheffield." Information Processing and Management, 23, 1987, 447-463.

274. Jakes, S.E., Watts, N., Willett, P., Bawden, D. & Fisher, J.D. "Pharmacophoric pattern matching in files of 3D chemical structures: evaluation of search performance." Journal of Molecular Graphics, 5, 1987, 41-48. (***)

275. Brint, A.T. & Willett, P. "Pharmacophoric pattern matching in files of 3D chemical structures: comparison of geometric searching algorithms." Journal of Molecular Graphics, 5, 1987, 49-56. (***)

276. Stewart, M. & Willett, P. "Nearest neighbour searching in binary search trees: simulation of a multiprocessor system." Journal of Documentation, 43, 1987, 93-111.

277. Pogue, C.A. & Willett, P. "Use of text signatures for document retrieval in a highly parallel environment." Parallel Computing, 4, 1987, 259-268.

278. El-Hamdouchi, A. & Willett, P. "Techniques for the measurement of clustering tendency in document retrieval systems." Journal of Information Science, 13, 1987, 361-365.

279. Brint, A.T. & Willett, P. "Algorithms for the identification of three-dimensional maximal common substructures." Journal of Chemical Information and Computer Sciences, 27, 1987, 152-158. (***)

280. Brint, A.T. & Willett, P. "Identification of 3-D maximal common substructures using transputer networks." Journal of Molecular Graphics, 5, 1987, 200-207.

281. McCall, F.M. & Willett, P. "Criteria for the selection of search strategies in best match document retrieval systems." International Journal of Man-Machine Studies, 25, 1986, 317-326.

282. Griffiths, A., Luckhurst, H.D. & Willett, P. "Using inter-document similarity information in document retrieval systems." Journal of the American Society for Information Science, 37, 1986, 3-11. (***)

283. Willett, P., Winterman, V. & Bawden, D. "Implementation of nearest neighbour searching in an online chemical structure search system." Journal of Chemical Information and Computer Sciences, 26, 1986, 36-41. (***)

284. Jakes, S.E. & Willett, P. "Pharmacophoric pattern matching in files of 3-D chemical structures: selection of inter-atomic distance screens." Journal of Molecular Graphics, 4, 1986, 12-20. (***)

285. Willett, P. & Winterman, V. "A comparison of some measures of inter-molecular structural similarity." Quantitative Structure-Activity Relationships, 5, 1986, 18-25. (***)

286. Hendry, I. G., Willett, P. and Wood, F. E. "INSTRUCT: a teaching package for experimental methods in information retrieval. Part I. The users' view." Program, 20, 1986, 245-263.

287. Hendry, I.G., Willett, P. and Wood, F.E. "INSTRUCT: a teaching package for experimental methods in information retrieval. Part II. Computational aspects." Program, 20, 1986, 382-393.

288. Walker, J.R. & Willett, P. "Compression of nucleic acid and protein sequence data." Computer Applications in the Biosciences, 2, 1986, 89-93.

289. Willett, P., Winterman, V. & Bawden, D. "Implementation of non-hierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output." Journal of Chemical Information and Computer Sciences, 26, 1986, 109-118. (***)

290. Gillet, V.J., Welford, S.M., Lynch, M.F., Willett, P., Barnard, J.M., Downs, G.M., Manson, G.A., & Thompson, J. "Computer storage and retrieval of generic chemical structures in patents, Part 7. Parallel simulation of a relaxation algorithm for chemical

substructure search." Journal of Chemical Information and Computer Sciences, 26, 1986, 118-126.

291. Willett, P. "Query-specific automatic document classification." International Forum on Information and Documentation, 10, 1985, 28-32.

292. Willett, P. "Clustering tendency in chemical classifications." Journal of Chemical Information and Computer Sciences, 25, 1985, 78-80.

293. Willett, P. "An algorithm for chemical superstructure searching." Journal of Chemical Information and Computer Sciences, 25, 1985, 114-116.

294. Willett, P. "An algorithm for the calculation of exact term discrimination values." Information Processing and Management, 21, 1985, 225-232.

295. Mohan, K.C. & Willett, P. "Nearest neighbour searching in serial files using text signatures." Journal of Information Science, 11, 1985, 31-39.

296. Willett, P. "A note on the use of nearest neighbours for implementing single linkage document classifications." Journal of the American Society for Information Science, 35, 1984, 149-152.

297. Willett, P. "An evaluation of relocation clustering algorithms for the automatic classification of chemical structures." Journal of Chemical Information and Computer Sciences, 24, 1984, 29-33.

298. Willett, P. "A nearest neighbour search algorithm for bibliographic retrieval from multi-list files." Information Technology: Research and Development, 3, 1984, 78-83.

299. Griffiths, A., Robinson, L.A. & Willett, P. "Hierarchic agglomerative clustering methods for automatic document classification." Journal of Documentation, 40, 1984, 175-205. (***)

300. Pogue, C.A. & Willett, P. "An evaluation of document retrieval from serial files using the ICL Distributed Array Processor." Online Review, 8, 1984, 569-584.

301. Harding, A.F., Lynch, M.F. & Willett, P. "Document retrieval using a serial bit string search." Information Processing and Management, 19, 1983, 1-8.

302. Willett, P. "Some heuristics for nearest neighbour searching in chemical structure files." Journal of Chemical Information and Computer Sciences, 23, 1983, 22-25.

303. Rubin, V. & Willett, P. "A comparison of some hierarchal monothetic divisive clustering algorithms for structure property correlation." Analytica Chimica Acta, 151, 1983, 161-166.

304. Perry, S.A., & Willett, P. "A review of the use of inverted files for best match searching in information retrieval systems." Journal of Information Science, 6, 1983, 59-66. (***)

305. Angell, R.C., Freund, G.E. & Willett, P. "Automatic spelling correction using a trigram similarity measure." Information Processing and Management, 19, 1983, 255-261. (***)

306. Willett, P. "Similarity coefficients and weighting functions for automatic document classification: an empirical comparison." International Classification, 10, 1983, 138-142.

307. Willett, P. "Some current information retrieval research in the United Kingdom." Journal of the American Society for Information Science, 33, 1982, 262-264.

308. Rowbottom, M.E. & Willett, P. "The effect of subject matter on the automatic indexing of full text." Journal of the American Society for Information Science, 33, 1982, 139-141.

309. Willett, P. "A comparison of some hierarchal agglomerative clustering algorithms for structure property correlation." Analytica Chimica Acta, 136, 1982, 29-37.

310. Freund, G.E. & Willett, P. "Online identification of word variants and arbitrary truncation searching using a string similarity measure." Information Technology: Research and Development, 1, 1982, 177-187.

311. Willett, P. "The calculation of inter-molecular similarity coefficients using an inverted file algorithm." Analytica Chimica Acta, 138, 1982, 339-342.

312. Willett, P. "A fast procedure for the calculation of similarity coefficients in automatic classification." Information Processing and Management, 17, 1981, 53-60.

313. Bawden, D., Catlow, J.T., Devon, T.K., Dalton, J.M., Lynch, M.F. & Willett, P. "Evaluation and implementation of topological codes for online compound search and registration." Journal of Chemical Information and Computer Sciences, 21, 1981, 83-86.

314. McGregor, J.J. & Willett, P. "Use of a maximal common subgraph algorithm in the automatic identification of the ostensible bond changes occurring in chemical reactions." Journal of Chemical Information and Computer Sciences, 21, 1981, 137-140.

315. Barnard, J.M. & Willett, P. "Comments on a method for generating a chemical reaction index for storage and retrieval of information." Journal of Chemical Information and Computer Sciences, 21, 1981, 140-141.

316. Lennon, M., Peirce, D.S., Tarry, B.D. & Willett, P. "An evaluation of some conflation algorithms for information retrieval." Journal of Information Science, 3, 1981, 177-183. (***)

317. Willett, P. "The evaluation of an automatically indexed, machine-readable chemical reactions file." Journal of Chemical Information and Computer Sciences, 20, 1980, 93-96.

318. Harding, A.F. & Willett, P. "Indexing exhaustivity and the computation of similarity matrices." Journal of the American Society for Information Science, 31, 1980, 298-300.

319. Willett, P. "Document clustering using an inverted file approach." Journal of Information Science, 2, 1980, 223-231.

320. Bawden, D., Devon, T.K., Jackson, F.T., Wood, S.I., Lynch, M.F. & Willett, P. "A qualitative comparison of Wiswesser Line Notation descriptors of reactions and the Derwent Chemical Reactions Documentation Service." Journal of Chemical Information and Computer Sciences, 19, 1979, 90-93.

321. Willett, P. "Computer techniques for the indexing of chemical reaction information." Journal of Chemical Information and Computer Sciences, 19, 1979, 156-158.

322. Willett, P. "A screen set generation algorithm." Journal of Chemical Information and Computer Sciences, 19, 1979, 159-162.

323. Gannon, M.T. & Willett, P. "Sampling considerations in the selection of fragment screens for chemical substructure search systems." Journal of Chemical Information and Computer Sciences, 19, 1979, 251-253.

324. Willett, P. "The effect of screen set size on retrieval from chemical substructure search systems." Journal of Chemical Information and Computer Sciences, 19, 1979, 253-255.

325. Burnett, J.E., Cooper, D., Lynch, M.F., Willett, P. & Wycherley, M. "Document retrieval experiments using indexing vocabularies of varying size. I. Variety generation symbols assigned to the fronts of index terms." Journal of Documentation, 35, 1979, 197-206.

326. Willett, P. "Document retrieval experiments using indexing vocabularies of varying size. II. Hashing, truncation, digram and trigram encoding of index terms." Journal of Documentation, 35, 1979, 296-305.

327. Evans, L.A., Lynch, M.F. & Willett, P. "Structural search codes for on-line compound registration." Journal of Chemical Information and Computer Sciences, 18, 1978, 146-149.

328. Lynch, M.F. & Willett, P. "The production of machine-readable descriptions of chemical reactions using Wiswesser Line Notations." Journal of Chemical Information and Computer Sciences, 18, 1978, 149-154.

329. Lynch, M.F. & Willett, P. "The automatic detection of chemical reaction sites." Journal of Chemical Information and Computer Sciences, 18, 1978, 154-159.

330. Willett, P. "The automatic analysis of chemical reaction data." Information Scientist, 11, 1977, 125-135.

Refereed Conference Papers1. Read, S., Bath, P. Willett, P. & Maheswaran, R. “A power-enhanced algorithm for

spatial anomaly detection in binary labeled point data using the Spatial Scan Statistic”.

Proceedings of the 14th International Conference on Knowledge-Based and Intelligent Information & Engineering Systems, Lecture Notes in Artificial Intelligence, 6277, 2010, 163-172.

2. Arif, S.M., Hert, J., Holliday, J.D., Malin, N. & Willett, P. “Enhancing the effectiveness of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence”. Lecture Notes in Bioinformatics, 5780, 2009, 404-414.

3. Read, S., Bath, P.A., Willett, P. & Maheswaran, R. “A spatial accuracy assessment of an alternative circular scan method for Kulldorff’s spatial scan statistic.” In: Fairburn, D. (editor) GISRUK 2009 Proceedings, pp. 57-61. Durham: Durham University.

4. Read, S., Willett, P., Bath, P.A. & Maheswaran, R. “The development of metagraphs for pattern detection in public health data.” In: Bath, P.A., Day, K. & Norris, T. (editors) Proceedings of 13th International Symposium for Health Information Management Research. pp 13-23. Auckland: Massey University, 2008.

5. Pasupa, K., Harrison, R.F. & Willett, P. “Parsimonious kernel Fisher discrimination.” In: Martí, J., Benedí, J.M., Mendonça, A.M. & Serrat, J. (editors). Pattern Recognition and Image Analysis: Third Iberian Conference, IbPRIA 2007. pp. 531-538. Berlin: Springer-Verlag, 2007.

6. Willett, P. “Chemoinformatics techniques for data mining in files of two-dimensional and three-dimensional chemical molecules.” In: Petitjean, M. (editor). Proceedings of the Third Conference on the Foundations of Information Science, Paris 4-7 July 2005. Basel: MDPI At http://www.mdpi.org/fis2005/proceedings.html

7. Hert, J., Willett, P & Wilton, D.J. “Virtual screening using binary kernel discrimination.” In: Hicks, M.G. & Kettner, C. (editors). Proceedings of the International Beilstein Workshop “The Chemical Theatre of Biological Systems”. pp. 119-131. Frankfurt: Beilstein Institute, 2005.

8. Willett, P. “Digital libraries in chemistry: Providing access to chemical structure information.” In: Proceedings of International Symposium on Digital Libraries and Knowledge Communities in Networked Information Society 2004. pp. 33-39. Tsukuba, Japan: University of Tsukuba, 2004.

9. Willett, P. “Chemoinformatics: an application domain for information retrieval techniques.” Proceedings of the Twenty Seventh International Conference on Research and Development in Information Retrieval. p. 393. New York: ACM Press, 2004.

10. Bath, P.A., Craigs, C., Maheswaran, R., Raymond, J.W. & Willett, P. “Use of graph theory for data mining in public health.” In: Zanasi, A., Brebbia, C.A., Ebecken, N.F. & Melli, P. (editors) Data Mining III: Proceedings of the Data Mining 2002 conference. pp. 819-828. Southampton: WIT Press, 2002.

11. Bath, P.A., Craigs, C., Maheswaran, R., Raymond, J.W. & Willett, P. “Validation of graph-theoretical methods for pattern identification in public health datasets”. In: Dowd C., Eaglestone, B., Bath, P.A. & Procter P. (editors) Proceedings of the 7th International Symposium on Health Information Management Research. pp. 164-175. Sheffield: University of Sheffield School of Nursing and Midwifery, 2002.

12. Gaizauskas, R., Herring, P., Oakes, M., Beaulieu, M., Willett, P., Fowkes, H. & Jonsson, A. “Intelligent access to text: integrating information extraction technology into text browsers.” In: Proceedings of Human Language Technology Conference 2001 (HLT 2001), pp. 189-193. San Diego, 2001.

13. Bayley, M.J., Gillet, V.J., Willett, P., Bradshaw, J. & Green, D.V.S. “Computational analysis of molecular diversity for drug discovery.” In: Istrail, S., Pevzner, P. & Waterman, M.S. (editors) Proceedings of the 3rd International Conference on Computational Molecular Biology. pp. 321-330. New York: Association for Computing Machinery, 1999.

14. Ginn, C.M.R., Ranade, S.S., Willett, P. & Bradshaw, J. “The application of data fusion to similarity searching in chemical databases.” In: Arabnia, H.R. & Zhu, D. (editors)

Proceedings of the International Conference on Multisource-Multisensor Information Fusion, Fusion’98. pp 307-313. CSREA Press, 1998.

15. Wild, D.J. & Willett, P. “Field-based similarity searching in databases of three-dimensional chemical structures”. In: Collier, H. (editor) Proceedings of the 1997 International Chemical Information Conference. pp. 83-94. Calne: Infonortics, 1997.

16. Willett, P. “Representing and searching molecular structures”. In: Davies, A.N., Bowen, D.V., Cashyap, M.M., Hillhouse, R., Hollerton, J. & Taylor, K. (editors) Linking and Interpreting Spectra through Molecular Structures. pp. 9-14. Chichester: IM Publications, 1997.

17. Greengrass, M., Robertson, A.M., Schinke, R. & Willett, P. "Stemming of Latin text". In: Proceedings of the 18th BCS IRSG Retrieval Research Colloquium. pp. 81-93. Manchester: British Computer Society Information Retrieval Specialist Group, 1996.

18. Kirriemuir, J.W. & Willett, P. "Use of cluster analysis methods for analysing the outputs of multiple-database searches". In: Collier, M. & Arnold, K. (editors) Proceedings of the 2nd ELVIRA Conference. pp. 117-127. London: Aslib, 1995.

19. Ellis, D., Furner-Hines, J. & Willett, P. "Measuring the consistency of assignment of hypertext links in full-text documents". In: Leon, R. (editor) Information Retrieval. New Systems and Current Research. pp. 67-80. London: Taylor Graham, 1994.

20. Ellis, D., Furner-Hines, J. & Willett, P. "On the measurement of inter-linker consistency and retrieval effectiveness in hypertext databases". In: Croft, W.B. & van Rijsbergen, C.J. (editors) Proceedings of the Seventeenth International Conference on Research and Development in Information Retrieval. pp. 51-60. London: Springer Verlag, 1994.

21. Jones, G., Willett, P. & Glen, R.C. "Genetic algorithms and their application to problems in chemical-structure handling". In: Collier, H. (editor) Proceedings of the 1994 International Chemical Information Conference. pp. 135-148. Calne: Infonortics, 1994.

22. Artymiuk, P.J., Grindley, H.M., Mitchell, E.M., Rice, D.W., Ujah, E.C. & Willett, P. "Representation and searching of 3-D protein structures". In: Warr, W.A. (editor) Chemical Structures 2. The International Language of Chemistry. pp. 273-292. Berlin: Springer Verlag, 1993.

23. Poirrette, A.R. & Willett, P. "Use of angular information in three-dimensional substructure searching systems". In: Warr, W.A. (editor) Chemical Structures 2. The International Language of Chemistry. pp. 293-296. Berlin: Springer Verlag, 1993.

24. Rasmussen, E.M., Wilson, T. & Willett, P. "Chemical structure handling using the Distributed Array Processor". In: Warr, W.A. (Editor) Chemical Structures 2. The International Language of Chemistry. pp. 327-341. Berlin: Springer Verlag, 1993.

25. Pepperrell, C.A. & Willett, P. "Calculation of three-dimensional structural similarity". In: Warr, W.A. (Editor) Chemical Structures 2. The International Language of Chemistry. pp. 377-382. Berlin: Springer Verlag, 1993.

26. Downs, G.M., Poirrette, A.R., Walsh, P. & Willett, P. "Evaluation of similarity searching methods using activity and toxicity data". In: Warr, W.A. (Editor) Chemical Structures 2. The International Language of Chemistry. pp. 409-421. Berlin: Springer Verlag, 1993.

27. Robertson, A. M. & Willett, P. "Evaluation of techniques for the conflation of modern and seventeenth-century English spelling". In: McEnery, T. & Paice, C. (Editors) Proceedings of the Fourteenth British Computer Society Information Retrieval Specialist Group Research Colloquium. pp. 155-168. London: Springer Verlag, 1993.

28. Jones, G., Brown, R.D., Clark, D.E., Willett, P. & Glen, R.C. "Searching databases of two-dimensional and three-dimensional chemical structures using genetic algorithms". In: Forrest, S. (editor) Proceedings of the Fifth International Conference on Genetic Algorithms, pp. 597-602. San Mateo, CA: Morgan Kaufmann, 1993.

29. Robertson, A.M. & Willett, P. "Searching for historical word-forms in a database of 17th-century English text using spelling-correction methods". Proceedings of the 15th International Conference on Research and Development in Information Retrieval. pp 256-265. New York: Association for Computing Machinery. 1992.

30. Robertson, A.M. & Willett, P. "Retrieval techniques for historical English text: searching the sixteenth and seventeenth century titles in the catalogue of Canterbury Cathedral Library using spelling-correction methods". Proceedings of the Sixteenth International Online Information Meeting, pp. 389-398. Oxford: Learned Information, 1992.

31. Willett, P. "The ranking of paragraphs as an access mechanism for full-text documents". In: Gillman, P. (Editor) Text Retrieval: Information First. pp. 34-45. London: Taylor Graham, 1991.

32. Artymiuk, P.J., Grindley, H.M., Rice, D.W., Ujah, E.C. & Willett, P. "Searching techniques for the tertiary structures of proteins in the Protein Data Bank". In: Collier, H. (Editor) Recent Advances in Chemical Information. pp. 91-106. Cambridge: Royal Society of Chemistry, 1991.

33. Robertson, A.M., Willett, P., Vickery, A. & Thompson, W. "Comparison of statistically-based and knowledge-based approaches to information retrieval". In: Rowley, J. (editor) Information 90. Proceedings of the Third International Conference pp. 282-286. London: Aslib, 1991.

34. Robertson, A.M. & Willett, P. "Digram and trigram matching for the identification of word variants in historical text databases". In: McEnery, T. (editor) Proceedings of the Thirteenth British Computer Society Information Retrieval Specialist Group Research Colloquium on Information Retrieval. pp. 12-21. Lancaster: University of Lancaster, 1991.

35. Willett, P. "Three-dimensional structure searching". Gesellschaft Deutscher Chemiker. Fachgruppe Chemie-Information-Computer. Mitteilungsblatt 19. pp. 26-33. Frankfurt-am-Main: Gesellschaft Deutscher Chemiker, 1991.

36. Cringean, J.K., England, R., Manson, G.A. & Willett, P. "Parallel text searching in serial files using a processor farm". Proceedings of the Thirteenth International Conference on Research and Development in Information Retrieval. pp. 429-453. Washington: Association for Computing Machinery. 1990.

37. Willett, P. "Processing of three-dimensional chemical structure information using graph-theoretic techniques". In: Proceedings of the Fourteenth International Online Information Meeting. pp. 115-127. Oxford: Learned Information. 1990.

38. Rasmussen, E.M. & Willett, P. "Database processing using a highly parallel array processor". In: Prospects for Intelligent Retrieval. Proceedings of the 10th Informatics Conference. pp. 185-203. London: Aslib, 1990.

39. Cringean, J.K., Manson, G.A. & Willett, P. "Using transputers to increase the speed of document retrieval". In: Prospects for Intelligent Retrieval. Proceedings of the 10th Informatics Conference. pp. 315-322. London: Aslib, 1990.

40. Cringean, J.K., Manson, G.A. & Willett, P. "Experiments with transputers for text retrieval". In: Proceedings of the Twelfth British Computer Society Information Retrieval Specialist Group Research Colloquium on Information Retrieval. pp. 63-73. London: British Computer Society, 1990.

41. Cringean, J.K., Lynch, M.F., Manson, G.A., Willett, P. & Wilson, G.A. "Parallel processing techniques for information retrieval. Searching of textual and chemical databases using transputer networks". In: Proceedings of the Thirteenth International Online Information Meeting pp. 447-462. Oxford: Learned Information, 1989.

42. Cringean, J.K., Manson, G.A. & Willett, P. "The use of transputers for parallel processing in information retrieval". In: Proceedings of the Eleventh British Computer Society Information Retrieval Specialist Group Research Colloquium on Information Retrieval. pp. 302-210. London: British Computer Society, 1989.

43. Grindley, H.M., Lynch, M.F., Manson, G.A., Rasmussen, E.M., Willett, P., Wilson, G.A. & Wilson, T. "Processing of chemical structure databases using parallel computer hardware". In: Collier, H. (Editor) Proceedings of the 1989 International Chemical Information Conference. pp. 253-269. Berlin: Springer Verlag, 1989.

44. Brint, A.T., Mitchell, E.M. & Willett, P. "Substructure searching in files of three-dimensional chemical structures." In: Warr, W.E. (editor) Chemical Structures. The International Language of Chemistry. pp. 131-144. Berlin: Springer Verlag, 1988.

45. Al-Hawamdeh, S., Ellis, D., Mohan, K.C., Wade, S.J. & Willett, P. "Best match document retrieval: development and use of INSTRUCT." Proceedings of the Twelfth International Online Information Meeting, pp. 761-777. Oxford: Learned Information, 1988.

46. Rasmussen, E.M. & Willett, P. "Non-hierarchic document clustering using the ICL Distributed Array Processor." Proceedings of the 10th International Conference on Research and Development in Information Retrieval. pp 132-139. Washington: Association for Computing Machinery. 1987.

47. Willett, P. "Effectiveness of retrieval in clustered document files." Proceedings of the Eleventh International Online Information Meeting. pp 137-146. Oxford: Learned Information, 1987.

48. El-Hamdouchi, A. & Willett, P. "Hierarchic document clustering using Ward's method." Proceedings of the 9th International Conference on Research and Development in Information Retrieval. pp 149-156. Washington: Association for Computing Machinery, 1986.

49. Willett, P. "Ranked output searching in textual and structural data bases." Proceedings of the 9th International Online Information Meeting. pp. 343-353. Oxford: Learned Information, 1985.

Non-Refereed Abstracts, Reports & other Publications 1. Bajorath, J., Barreca, M.L., Bender, A., Bryce, R., Hutter, M., Laggner, C., Laughton, C.,

Martin, Y., Mitchell, J., Padova, A., Renner, S., Selzer, P.M., Sherman, W., Sippl, W., Taft, C., Tuccinardi, T., Vistoli, G. & Willett, P. “Ask the experts: focus on computational chemistry.” Future Medicinal Chemistry, 3, 2011, 909-921.

2. Willett, P. (Editor). Special issue of Aslib Proceedings: “The Information School at the University of Sheffield”. Aslib Proceedings, 63, 2011, 127-335.

3. Li, J. & Willett, P. “Comments on “On bibliometric analysis of Chinese research on cyclization, MALDI-TOF and antibiotics: Methodological concerns”.” Journal of Chemical Information and Modeling, 51, 2011, 3.

4. Garland, R. & Willett, P. “We want you back.” Public Library Journal, 24(2), 2009, 19-21, 25.

5. Willett, P. & Robertson, S.E. “In memoriam: Karen Sparck Jones.” Journal of Information Science, 33, 2007, 637-639. Also in Journal of Documentation, 63, 2007, 605-608.

6. Stock, E. & Willett, P. “Positively ageing.” Public Library Journal, 22(2), 2007, 26-29. 7. Willett, P. “Education for chemoinformatics.” Proceedings of the Workshop

Chemoinformatics in Europe: Research and Teaching Obernai, France, 29 May-1 June 2006 at http://infochim.u-strasbg.fr/chemoinformatics/Teaching.php

8. Gardiner, E.J., Willett, P., & Artymiuk, P.J. “Use of wavelets to compress three-dimensional protein maps.” In: Barber, S., Baxter, P.D., Mardia, K.V. & Walls, R.E. (editors). Quantitative Biology, Shape Analysis, and Wavelets. pp. 129-131. Leeds: Leeds University Press, 2005.

9. Willett, P. “Similarity-based approaches to virtual screening.” Biochemical Society Transactions, 31, 2003, 603-606.

10. Bath, P.A., Gillet, V.J. & Willett, P. “New courses for a developing marketplace”. Library and Information Update, 2(6), 2003, 46-47.

11. Willett, P. “Forty years on: the Department of Information Studies at the University of Sheffield.” Chemical Structure Association Trust Newsletter, 4, 2003, at http://www.csa-trust.org/Webshed.

12. Willett, P. (Editor) “Special issue in honour of the 40th anniversary of the founding of the Department of Information Studies at the University of Sheffield.” Journal of Information Science, 29, 2003, 237-330.

13. Willett, P. “Combinatorial libraries and the evaluation of diversity”. Pharmaceutical News, 9, 2002, 189-194.

14. Willett, P. (Editor) “Special issue in honour of Michael F. Lynch.” Journal of Documentation, 54, 1998, 1-120.

15. Willett, P. “Michael Lynch: an appreciation”. Journal of Documentation, 54, 1998, 1-14. 16. Willett, P. “Combinatorial optimisation using genetic algorithms”. In: Ernesti, A., Hutson,

J.M., & Wright, N.J. (editors) Fashioning a Model: Optimization Methods in Chemical Physics. pp. 35-40. Daresbury: CCP6, 1998.

17. Willett, P. “Information retrieval research in the University of Sheffield”. ACM SIGIR Forum. 31(2), 1997, 7-13.

18. Willett, P. (Editor) Special issue on “Computational methods for the analysis of molecular diversity.” Perspectives in Drug Discovery and Design, 7/8, 1997, 1-180.

19. O'Rourke, A. J., Robertson, A.M., Willett, P., Eley, P. & Simons, P. “Word variant identification in Old French". Information Research, 2(4), 1996 at http://informationr.net/ir/2-4/paper22.html

20. Willett, P. “Molecular diversity techniques for chemical databases”. Information Research News, 2(3), 1996 at http://informationr.net/ir/2-3/paper19.html.

21. Willett, P. (and 13 others) "Gerard (Gerry) Salton". Journal of Documentation, 52, 1996, 1-2.

22. Agosti, M., Beaulieu, M., Frei, H.P., Fuhr, N., Harper, D., Keen, M., Kuhlen, R., Roberton, S., Smeaton, A., Sparck Jones, K., van Rijsbergen, K. & Willett, P. “In memory of Gerard Salton”. Nachrichten fur Dokumentation, 47, 1996, 57-58.

23. Ekmekcioglu, F.C., Lynch, M.F. & Willett, P. “Stemming and n-gram matching for term conflation in Turkish texts”. Information Research News, 2(2), 1996 at http://informationr.net/ir/2-2/paper13.html

24. Greengrass, M., Robertson, A.M., Schinke, R. & Willett, P. "Processing morphological variants in searches of Latin text". Information Research News, 2(1), 1996 at http://informationr.net/ir/2-1/paper10.html.

25. Robertson, A.M. & Willett, P. The Use of Genetic Algorithms in Information Retrieval. London: British Library Research and Development Department, 1995. 63 pages. (BLRDD Report no. 6201).

26. Bath, P.A., Poirrette, A.R., Willett, P. & Allen, F.H. "Response to comment on “The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical compounds”. Journal of Chemical Information and Computer Sciences, 35, 1995, 1081.

27. Greengrass, M., Robertson, A.M., Schinke, R. & Willett P. Conflation Methods for Searching Databases of Latin Text. London: British Library Research and Innovation Department, 1995. 75 pages. (BLRIC Report no. 18).

28. Allen, F.H. & Willett, P. "Search and research using databases of small-molecule structures". The Biochemist, 17(1), 1995, 30-34.

29. Jones, G., Robertson, A.M., Santimetvirul, C. & Willett, P. “Non-hierarchic document clustering using a genetic algorithm”. Information Research News, 1(1), 1995 at http://informationr.net/ir/1-1/paper1.html.

30. Ellis, D., Furner-Hines, J. & Willett, P. "Is the manual creation of hypertext worthwhile?". In: Hannon, M. & Stubley, P. (editors) Libraries and Publishers. Proceedings of the 1994 IATUL Seminar. pp. 122-138. Helsinki: Helsinki University of Technology Library, 1995.

31. Artymiuk, P.J., MacKenzie, A.B., Grindley, H.M., Poirrette, A.R., Rice, D.W., Ujah, E.C. & Willett, P. "Representation and searching of three-dimensional protein structures using graph theory". Chemical Design Automation News, 9(7), 1994, 6-17.

32. Kirriemuir, J.W. & Willett, P. "Clustering the output of multi-database searches". Information Research News, 5(2), 1994, 12-17.

33. Furner-Hines, J. & Willett, P. "The use of hypertext in libraries in the United Kingdom". Vine, December 1994, 45-49.

34. Ellis, D., Furner-Hines, J. & Willett, P. The Creation of Hypertext Linkages in Full-Text Documents. London: British Library Research and Development Department, 1994. 200 pages. (BLRDD Report no. 6169).

35. Furner-Hines, J. & Willett, P. The Use of Hypertext in Libraries in the United Kingdom. London: British Library Research and Development Department, 1994. 114 pages. (BLRDD Report no. 6177).

36. Jones, G., Robertson, A.M. & Willett, P. "The use of genetic algorithms for identifying equifrequent groupings and for searching databases of flexible molecules". Information Research News, 4(2), 1993, 2-11.

37. Willett, P. Best-Match Text Retrieval. London: British Library and Library Information Technology Centre, 1993. 12 pages. (Library and Information Briefings no. 49)

38. Willett, P. "Searching 3-D chemical structure databases: current status and future trends". Analytical Proceedings, 30, 1993, 202-203.

39. Ellis, D., Furner-Hines, J. & Willett, P. "Measuring the consistency of assignment of hypertext links to full-text documents". Information Research News, 4(2), 1993, 12-23.

40. Artymiuk, P.J., Grindley, H.M., Poirrette, A.R., Rice, D.W., Ujah, E.C. & Willett, P. "3-D searching techniques for the location of structural similarities in protein molecules". Information Research News, 3(1), 1992, 13-22.

41. Bruno, I.J., Artymiuk, P.J. & Willett, P. "Use of graph-theoretic techniques for the representation and searching of structures in the Complex Carbohydrate Structural Database". Information Research News, 3(2), 1992, 8-16.

42. Robertson, A.M. & Willett, P. Identification of Word-Variants in Historical Text Databases. London: British Library Research and Development Department, 1992. 112 pages. (BLRDD Report no. 6146).

43. Poirrette, A.R., Willett, P. & Allen, F.H. Searching for Angular Patterns in Files of Three-Dimensional Chemical Structures. London: British Library Research and Development Department, 1991. 81 pages. (BLRDD Report no. 6065).

44. Milne, G.W.A. & Willett, P. (Editors) Special issue “Festschrift for Michael F. Lynch.” Journal of Chemical Information and Computer Sciences, 31, 1991, 175-233.

45. Willett, P. "Parallel processing for text retrieval". Advanced Information Report, March 1991, 10-12.

46. Willett, P. "Representation and searching of three-dimensional chemical structures". Chemical Design Automation News, 6(7), 1991, 1 and 24-28.

47. Willett, P. "Michael F. Lynch". International Journal of Information Management, 10, 1990, 176-177.

48. Martin, Y.C. & Willett, P. (Editors) Special issue “Three-dimensional chemical structure handling.” Tetrahedron Computer Methodology, 3, 1990, 525-774.

49. Cringean, J.K., England, R., Manson, G.A. & Willett, P. Best Match Searching in Document Retrieval Systems Using Transputer Networks. London: British Library Research and Development Department, 1990. 103 pages. (BLRDD Report no. 6043).

50. Robertson, A.M., Thompson, W., Vickery, A. & Willett, P. Effectiveness of Retrieval in Statistically-Based and Knowledge-Based Retrieval Systems. London: British Library Research and Development Department, 1990. 63 pages. (BLRDD Report no. 6042).

51. Mitchell, E.M., Willett, P., Artymiuk, P.J. & Rice, D.W. Three-Dimensional Substructure Searching in the Protein Data Bank. London: British Library Research and Development Department, 1989. 127 pages. (BLRDD Report no. 5984).

52. Willett, P. (Editor) Special issue on “Chemical information systems.” Chemistry in Britain, 25, 1989, 1099-1120.

53. Lynch, M.F., Manson, G.A., Willett, P & Wilson, G.A. The Application of Reconfigurable Microprocessors to Information Retrieval Problems. London: British Library Research and Development Department, 1989. 75 pages. (BLRDD Report no. 5987).

54. Lynch, M.F., Rasmussen, E.M., Willett, P., Manson, G.A. & Wilson, G.A. "Chemical database processing using parallel computer hardware". Biochemical Society Transactions, 17, 1989, 856-858.

55. Willett, P. "Nous sistemes de recuperacio de la informacio." (In Catalan) Item, 2/3, 1988, 25-49.

56. Rasmussen, E.M. & Willett, P. Cluster Analysis Using Parallel Computer Architectures. London: British Library Research and Development Department, 1988. 64 pages. (BLRDD Report no. 5974).

57. Ellis, D., Hendry, I. G., Nelis, K., Willett, P. and Wood, F. E. "End user searching of bibliographic databases: evaluation of an experimental best match retrieval system." In: Dorrington, L. (Editor) Online Information Retrieval in Practice. Proceedings of the 2nd UK Online User Group State-of-the-Art Conference, Bristol, 1986. pp 12-24. London: Taylor Graham, 1987.

58. Lynch, M.F., Manson, G.A., Willett, P. & Wilson G.A. The Application of Reconfigurable Microprocessors to Information Retrieval Problems. London: British Library Research and Development Department, 1987. 37 pages. (BLRDD Report no. 5941).

59. Cringean, J.K., Pogue, C.A. & Willett, P. "Text retrieval using parallel processing techniques." In: Proceedings of the 1987 Annual STATUS Users Group Conference. pp 35-42. Didcot: STATUS User Group, 1987.

60. Pogue, C.A. & Willett, P. Text Searching Algorithms for Parallel Processors. London: British Library Research and Development Department, 1987. 65 pages. (BLRDD Research Paper no. 11).

61. Hendry, I.G., Wood, F.E. & Willett, P. A Teaching Package for Experimental Methods in Information Retrieval. London: British Library Research and Development Department, 1986. 156 pages. (BLRDD Report no. 5904).

62. Griffiths, A. & Willett, P. Evaluation of Clustering Methods for Automatic Document Classification. London: British Library Research and Development Department, 1985. 79 pages. (BLRDD Report no. 5837).

63. Town, W.G, Lynch, M.F., Willett, P., Ford, G.C. & Rice, D.W. Advanced Computational Support for Biotechnology Research. Brussels: Commission of the European Economic Community, 1985. 129 pages.

64. Willett, P. "A teaching package for experimental methods in information retrieval." Program, 18, 1984, 259-260.

65. Willett, P. "Current developments in computer technology." In: AIOPI Looks At New Technology, pp 11-19. Eynsham: Association of Information Officers in the Pharmaceutical Industry, 1984.

66. Willett, P. "The use of conflation algorithms in document retrieval." In: Proceedings of the Third Research Colloquium of the British Computer Society Information Specialist Group, March 1981. pp 161-163. London: British Computer Society, 1981.

67. Willett, P. "Nomenclature processing and the interconversion of chemical structure representations." Proceedings of the Chemical Notation Association Conference, pp. 197-204. London: Chemical Notation Association, 1980.

68. Willett, P. "The effect of attribute variety on retrieval performance." Journal of Informatics, 3, 1979, 3-6.