Wednesday, July 15

A Mixed Integer Program for Deducing Objective Models of Drug Receptor Sites from Experimental Binding Data

8:15 AM-9:00 AM
Chair: Leon Glass, McGill University, Canada
Room: Convocation Hall

In the early stages of drug discovery, one often knows that small drug molecules must bind to a particular site on a large receptor protein as an essential step toward producing the desired biological response. Isolating this protein and experimentally determining how tightly various small molecules bind to it is generally much easier than determining the three-dimensional structure of the protein/drug complex. Given the conformationally flexible structures of these drug molecules and their corresponding binding constants, one would like to deduce a model of the receptor site's shape and energetics of interaction that can predict the binding of other molecules. The speaker will present an objective way of finding a range of models consistent with the inputs that give predictions with estimated uncertainties.

Gordon M. Crippen
College of Pharmacy
University of Michigan, Ann Arbor

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MMD Created: 3/30/98 Updated: 3/30/98