Identifying Artifacts from Large Library Docking
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Yuyue Xiong, Steven V. Jerome, Charles L. Brooks, 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.
Journal of Medicinal Chemistry · Sep 10, 2024Peer-reviewedBiophysics