Karla Fonseca-Valencia

This paper tests the impact of library size and testing scale on virtual screening by comparing results from 1.7 billion vs. 99 million molecule libraries against AmpC β-lactamase, finding improved hit rates and potency with larger libraries.

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.