Identifying Artifacts from Large Library Docking
Y. Wu, F. Liu, I. Glenn, K. Fonseca-Valencia, L. Paris, Y. Xiong, S. V. Jerome, C. L. Brooks, B. 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.
bioRxiv · Jul 17, 2024Biophysics