Personal details date of birth: 20th April 1953 Current appointment



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Peter Willett


PERSONAL DETAILS
Date of birth: 20th April 1953

Current appointment: Professor of Information Science (1991 to date), Information School, University of Sheffield

Academic 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 Interests

Current 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
Books

  1. 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 Chapters

  1. 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 Articles

  1. 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,

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