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Research interests
My research interests are focussed on the development and application of chemoinformatics techniques that are used primarily in the design of novel bioactive compounds. I have expertise in data mining and machine learning methods including multiobjective evolutionary algorithms, emerging pattern mining and graph theory. Particular application areas include virtual screening, the identification of structure-activity relationships, toxicity prediction, 3D similarity methods and the de novo design of novel compounds. I also have expertise in developing novel representation methods for chemical structures with recent areas including reduced graphs, spectral geometry, wavelet analysis and reaction vectors.
Much of my research has been carried out in collaboration with pharmaceutical and software companies including: AstraZeneca, Cambridge Crystallographic Data Centre, Eli Lilly, GlaxoSmithKline, Janssen Pharmaceutials, Lhasa Limited, Novartis Pharamceuticals, Pfizer Central Research (UK and US), Sanofi-Aventis and Unilever. I also have collaborators across the University including Dr Beining Chen in the Department of Chemistry, Prof Rob Harrison in the Department of Automatic Control and Systems Engineering, Prof Tanya Whitfield in Biomedical Sciences, Prof Jon Sayers in the Medical School and Dr Heather Mortiboys in SITraN (Sheffield Institute for Translational Neuroscience).
研究兴趣
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Gian Marco Ghiandoni, Stuart R. Flanagan,Michael J. Bodkin,Maria Giulia Nizi,Albert Galera-Prat, Annalaura Brai,Beining Chen,James E. A. Wallace,Dimitar Hristozov,James Webster,Giuseppe Manfroni,Lari Lehtio,
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