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.
For more detailed
information, please check the attached presentation in html
format or PDF format.
Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543