Article

Structure-free, site-resolved contrastive learning extends small-molecule discovery beyond the reach of structure-based modeling

2026-07-30

Abstract excerpt

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 the co-folding models that now approach experimental accuracy. Building these poses presumes a well-defined pocket. However, the non-ortho...

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Literature Corpus work: e39d58d6-0fd9-5f61-aaae-773f7d814a22
DOI: 10.64898/2026.07.28.741295

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