BiophysicsJournal of Medicinal ChemistryPeer-reviewed
Identifying Artifacts from Large Library Docking
Yujin Wu, Fangyu Liu, Isabella Glenn…·Brian K. Shoichet
The paper identifies docking artifacts in large library screens by rescoring top-ranked molecules with orthogonal methods, finding that 39 predicted cheaters failed experimental testing while 57% of plausible actives showed inhibition.
23 citations