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

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...

Full description

Bibliographic Details
Main Authors: Emily J. Ha, Cara T. Lwin, Jacob D. Durrant
Format: Article
Language:English
Published: BMC 2020-11-01
Series:Journal of Cheminformatics
Subjects:
Virtual screening
Computer-aided drug discovery
Computational biology
Filters
Online Access:http://link.springer.com/article/10.1186/s13321-020-00471-2

Internet

http://link.springer.com/article/10.1186/s13321-020-00471-2

Similar Items