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| Peter Willett, University of Sheffield |
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Peter Willett obtained an Honours degree in Chemistry from Exeter College, Oxford in 1975 and then went to the Department of Information Studies, University of Sheffield where he obtained an MSc in Information Studies. Following doctoral and post-doctoral research on computer techniques for the processing of databases of chemical reactions, he joined the staff of the University of Sheffield as a Lecturer in Information Science in 1979. He was awarded a Personal Chair in 1991 and a DSc in 1997, and is now the Head of the Department. He is a Fellow of the Chartered Institute of Library and Information Professionals, and was the recipient of the 1993 Skolnik Award of the American Chemical Society, of the 1997 Distinguished Lecturer Award of the New Jersey Chapter of the American Society for Information Science, of the 2001 Kent Award of the Institute of Information Scientists, and of the 2002 Lynch Award of the Chemical Structure Association Trust. He is included in Who's Who, is a member of the editorial boards of four international journals, and has been involved in the organisation of many national and international conferences in various aspects of information retrieval. Professor Willett heads a large research group studying novel computational techniques for the processing of chemical and biological information, and has over 420 publications describing this work. His current interests include: database applications of cluster analysis, evolutionary computing and graph theory; molecular similarity and molecular diversity analysis; the comparison of chemical and biological 3D structures; and the use of citation data for the evaluation of academic research performance.
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Graph-Theoretic Procedures for Searching Databases of Molecular Structures
Peter Willett, University of Sheffield, Sheffield, UK
The introduction to this presentation begins by briefly summarizing how graph theory can be used for the representation and searching of databases of 2D small molecules. The seminar will then describe the extension of these techniques to the processing of 3D small molecules and of biological macromolecules, illustrating the various approaches with studies carried out at the University of Sheffield. Finally, a review will be given of the strengths and weaknesses of graph-based approaches when applied to the searching of chemical and biological databases.
Some leading references are as follows:
Artymiuk, P.J. et al. (2005). "Graph theoretic methods for the analysis of structural relationships in biological macromolecules". J. Amer. Soc. Inform. Sci. Technol., 56, 518-528.
Raymond, J.W. & Willett, P. (2002). "Maximum common subgraph isomorphism algorithms for the matching of chemical structures". J. Comput.-Aid. Mol. Design, 16, 521-533.
Willett, P. (1999). "Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms". In: Truhlar, D.G. et al., (eds.) Rational Drug Design. New York: Springer Verlag.
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