LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates.

ABSTRACT: Structure-based virtual screening (VS) uses computer docking to prioritize candidate small-molecule ligands for subsequent experimental testing. Docking programs evaluate molecular binding in part by predicting the geometry with which a given compound might bind a target receptor (e.g., the docked "pose" relative to a protein target). Candidate ligands predicted to participate in the same intermolecular interactions typical of known ligands (or ligands that bind related proteins) are arguably more likely to be true binders. Some docking programs allow users to apply constraints during the docking process with the goal of prioritizing these critical interactions. But these programs often have restrictive and/or expensive licenses, and many popular open-source docking programs (e.g., AutoDoc

SUBMITTER: Ha EJ 

PROVIDER: S-EPMC7656723 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature