Structure-free, site-resolved contrastive learningextends small-molecule discovery beyond the reachof structure-based modeling

Virtual screening asks which molecules, among an enormous space of drug-like chemistry, are worth synthesizing and testing against a protein target.

Virtual screening asks which molecules, among an enormous space of drug-like chemistry, are worth synthesizing and testing against a protein target. Most modern methods answer this question by building and scoring an explicit three-dimensional pose through molecular docking, or…