BioinformaticsJournal of Chemical Information and ModelingPeer-reviewed
Ligand Strain Energy in Large Library Docking
Shuo Gu, Matthew S. Smith, Yang Ying…·Brian K. Shoichet
This paper introduces a method to calculate ligand strain energy using torsional populations from the Cambridge Structural Database, improving docking hit rates by filtering strained decoys.
60 citationstop 4%