Ontology highlight
ABSTRACT:
SUBMITTER: Evans DJ
PROVIDER: S-EPMC8631419 | biostudies-literature | 2021 Jun
REPOSITORIES: biostudies-literature
Journal of chemical information and modeling 20210607 6
Structure-based drug discovery efforts require knowledge of where drug-binding sites are located on target proteins. To address the challenge of finding druggable sites, we developed a machine-learning algorithm called TACTICS (trajectory-based analysis of conformations to identify cryptic sites), which uses an ensemble of molecular structures (such as molecular dynamics simulation data) as input. First, TACTICS uses <i>k</i>-means clustering to select a small number of conformations that repres ...[more]