National University of Singapore, Science Faculty, Computational Sci Dept

Computer prediction of drug resistant mutations in proteins

One mechanism of drug resistance is due to mutations in drug-targeted or drug-metabolizing proteins. Experiements have indicated that a class of drug resistant mutations at the drug binding site induces changes in the steric, hydrogen bond and electrostatic interactions between the binding drug and its receptor protein. Therefore a computer analysis of how a mutation changes these interactions may be useful in indicating this class of drug resistant mutations.

We have carried out a study to test the feasibility of computer prediction of drug resistant mutations. This work employs a typical optimization/scoring algorithm used in ligand-protein docking, which has been shown to be capable of finding putative ligands and binding conformations at a receptor site close to experimentally determined structures. Our results indicate the potential of this algorithm in predicting drug resistant mutations in addition to selecting putative ligands.

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Research interests
Computer-aided Drug Design
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