Ontology highlight
ABSTRACT:
SUBMITTER: Ganotra GK
PROVIDER: S-EPMC6231175 | biostudies-literature | 2018 Nov
REPOSITORIES: biostudies-literature
Ganotra Gaurav K GK Wade Rebecca C RC
ACS medicinal chemistry letters 20181004 11
A growing consensus is emerging that optimizing the drug-target affinity alone under equilibrium conditions does not necessarily translate into higher potency in vivo and that instead binding kinetic parameters should be optimized to ensure better efficacy. Therefore, in silico methods are needed to predict the kinetic parameters and the mechanistic determinants of drug-protein binding. Here we demonstrate the application of COMparative BINding Energy (COMBINE) analysis to derive quantitative st ...[more]