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| Alex Clark, Chemical Computing Group |
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Alex Clark was born in New Zealand in 1974. He studied chemistry at the University of Auckland, culminating in a Ph.D. in synthetic organometallic chemistry in 1999. His graduation was followed by a postdoctoral fellowship at the University of California, Riverside, working with buckminsterfullerene derivatives. Drawing on a parallel profession in software development, he began working full time on computational chemistry software in a commercial environment in 2001, specializing in cheminformatics algorithms. He joined the Chemical Computing Group as a research scientist in 2003, and has since worked on a variety of tools relevant to the drug discovery industry. His research interests include small molecule cheminformatics, structure based drug design, and schematic presentation of chemical data.
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Hypothesis generation from docking results using activity measurements, interaction fingerprints, clustering and 2D visualization methods
Alex Clark, Chemical Computing Group
Given the availability of crystallography data for a drug target, it is possible to generate a large number of reasonable docked poses using modern software. This workshop will address the use of protein:ligand interaction fingerprints, combined with activity data, to reduce the noise which is inherent in docking results. A combination of clustering methods and 2D visualization can be used to produce model hypotheses, which can be applied to subsequent screening of compound databases.
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