Chao Yang

Retrospective and prospective benchmarks show AlphaFold3 co-folding memorizes training poses and achieves half the prospective hit rate of DOCK3 at 6,700-fold higher cost, but excels as a post-docking filter.

The paper introduces CombiDOCK and MINT-Dock to efficiently screen large molecule libraries for ligand discovery, achieving high hit rates and computational efficiency.