The University of Sheffield
Information School

Professor Val Gillet

Professor of Chemoinformatics and Head of Chemoinformatics Research Group

MA (Cambridge); MSc (Sheffield); PhD (Sheffield)

Val Gillet Room number: 305
Telephone (internal): 22652
Telephone (UK): 0114 222 2652
Telephone (International): +44 114 222 2652
Email: v.gillet@sheffield.ac.uk

After completing a degree in Natural Sciences at Cambridge, I took a short term research post in the Department of Information Studies (as the Information School was then called) and contributed to the building of a database of generic chemical structures as found in the patent literature. This post fueled my interest in computing and I took the MSc in Information Science, returning to the generic structures project for my master’s dissertation and subsequent PhD - this time developing novel search algorithms to retrieve structural information from the database. I then moved to the Chemistry Department at Leeds University where I led a team working on de novo design (that is, the in-silico design of chemical compounds to fit a set of constraints such as a protein binding site) before returning to Sheffield in the mid-nineties and taking up an academic post.

Teaching

My teaching interests are in applied computational techniques, especially to problems involving chemical structures; a field which has become known as Chemoinformatics. While chemoinformatics can be broadly defined as the manipulation and analysis of chemical information, my particular interest is in the analysis of structural information with application to drug design. I teach an introductory class to first year undergraduates and also post-graduate modules to masters and PhD students. In addition, I organise and run an annual short course which provides a practical introduction to chemoinformatics and which attracts PhD students from around Europe alongside delegates from industry.

Professional standing

Research interests

Chemoinformatics in particular: data mining and machine learning methods; virtual screening; structure-activity relationships; de novo design; and evolutionary algorithms.

Key publications

Gardiner, E.J.; Gillet, V.J.; Willett, P & Cosgrove, D.A. Cluster Representation Using Reduced Graphs. Journal of Chemical Information and Modeling.47, 2007, 354-366.

Whittle, M.; Gillet, V.J.; Willett, P.; Alex, A. & Loesel, J. Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion  Journal of Chemical Information and Modeling. 46, 2006, 2193-2205.

Birchall, K.; Gillet, V.J.; Harper, G. & Pickett, S.D. Training Similarity Searches for Specific Activities: Application to Reduced Graphs. Journal of Chemical Information and Modeling. 46, 2006, 577-586.

Cottrell, S.; Gillet, V.J.; Taylor R. & Wilton, D. Generation of Multiple Pharmacophore Hypotheses Using Multiobjective Optimisation Techniques. Journal of Computer-Aided Molecular Design, 18, 2004, 665-682.

Gillet, V.J.; Willett, P. & Bradshaw, J. Similarity Searching Using Reduced Graphs. Journal of Chemical Information and Computer Sciences 43, 2003, 338-345.

Patel, Y.; Gillet, V.J.; Bravi, G. & Leach, A.R. A Comparison of the Pharmacophore Identification Programs: Catalyst, DISCO and GASP. Journal of Computer-Aided Molecular Design,16, 2002, 693-681.

Nicolotti, O.; Gillet, V.J.; Fleming, P.J. & Green, D.V.S. Multiobjective Optimisation in Quantitative Structure-Activity Relationships: Deriving Accurate and Interpretable QSARs. Journal of Medicinal Chemistry, 45, 2002, 5069-5080.

Gillet, V.J.; Khatib, W.; Willett, P.; Fleming, P.J. & Green, D.V.S. Combinatorial Library Design Using a Multiobjective Genetic Algorithm. Journal of Chemical Information and Computer Sciences. 42, 2002, 375-385.

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.

Gillet, V.J.; Myatt, G.; Zsoldos, Z. & Johnson, A.P. SPROUT; HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility. Perspectives in Drug Discovery and Design, 3, 1995, 34-50.

Gillet, V.J.; Johnson, A.P.; Mata, P.; Sike, S. & Williams, P. SPROUT: A Program for Structure Generation. Journal of Computer-Aided Molecular Design, 7, 1993, 127-153.

Gillet, V.J.; Downs, G.M.; Holliday, J.D.; Lynch, M.F. & Dethlefsen, W. Computer Storage and Retrieval of Generic Chemical Structures in Patents. 13. Reduced Graph Generation. Journal of Chemical Information and Computer Sciences, 31, 1991, 260-270.