Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge.

ABSTRACT: Interest in ligand binding kinetics has been growing rapidly, as it is being discovered in more and more systems that ligand residence time is the crucial factor governing drug efficacy. Many enhanced sampling methods have been developed with the goal of predicting ligand binding rates ([Formula: see text]) and/or ligand unbinding rates ([Formula: see text]) through explicit simulation of ligand binding pathways, and these methods work by very different mechanisms. Although there is not yet a blind challenge for ligand binding kinetics, here we take advantage of experimental measurements and rigorously computed benchmarks to compare estimates of [Formula: see text] calculated as the ratio of two rates: [Formula: see text]. These rates were determined using a new enhanced sampling method ba

SUBMITTER: Dixon T 

PROVIDER: S-EPMC8299730 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature