In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators.

ABSTRACT: Early identification of adverse effect of preclinical and commercial drugs is crucial in developing highly efficient therapeutics, since unexpected adverse drug effects account for one-third of all drug failures in drug development. To correlate protein-drug interactions at the molecule level with their clinical outcomes at the organism level, we have developed an integrated approach to studying protein-ligand interactions on a structural proteome-wide scale by combining protein functional site similarity search, small molecule screening, and protein-ligand binding affinity profile analysis. By applying this methodology, we have elucidated a possible molecular mechanism for the previously observed, but molecularly uncharacterized, side effect of selective estrogen receptor modulators (SERM

SUBMITTER: Xie L 

PROVIDER: S-EPMC2098847 | biostudies-literature | 2007 Nov

REPOSITORIES: biostudies-literature