Ontology highlight
ABSTRACT:
SUBMITTER: Li J
PROVIDER: S-EPMC3254112 | biostudies-literature | 2011 Nov
REPOSITORIES: biostudies-literature
Li Jianing J Schneebeli Severin T ST Bylund Joseph J Farid Ramy R Friesner Richard A RA
Journal of chemical theory and computation 20111101 11
Accurate prediction of drug metabolism is crucial for drug design. Since a large majority of drugs metabolism involves P450 enzymes, we herein describe a computational approach, IDSite, to predict P450-mediated drug metabolism. To model induced-fit effects, IDSite samples the conformational space with flexible docking in Glide followed by two refinement stages using the Protein Local Optimization Program (PLOP). Sites of metabolism (SOMs) are predicted according to a physical-based score that ev ...[more]