Benchmarking ensemble docking methods in D3R Grand Challenge 4.

ABSTRACT: The discovery of new drugs is a time consuming and expensive process. Methods such as virtual screening, which can filter out ineffective compounds from drug libraries prior to expensive experimental study, have become popular research topics. As the computational drug discovery community has grown, in order to benchmark the various advances in methodology, organizations such as the Drug Design Data Resource have begun hosting blinded grand challenges seeking to identify the best methods for ligand pose-prediction, ligand affinity ranking, and free energy calculations. Such open challenges offer a unique opportunity for researchers to partner with junior students (e.g., high school and undergraduate) to validate basic yet fundamental hypotheses considered to be uninteresting to domain expe

SUBMITTER: Gan JL 

PROVIDER: S-EPMC8907095 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature