Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.

Mon, 01 May 2023 01:00:00 +0200

Wei Chen, Di Cui, Steven V. Jerome , Mayako Michino , Eelke B. Lenselink, David J. Huggins , Alexandre Beautrait , Jeremie Vendome, Robert Abel, Richard A. Friesner , Lingle Wang:
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. J. Chem. Inf. Model. 63(10): 3171-3185 (2023)