AlphaFold3 for Structure-guided Ligand Discovery
Kartikeya M. Menon, Aakash Davasam, Guo Chen, Claire Bryant, Zifang Deng, Brandon Lam, Chao Yang, Dylan Barcelos, Fangyu Liu, Assaf Alon, Jiankun Lyu
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.
bioRxiv · Jun 12, 2026 · PreprintPharmacology & Toxicology✦ In-depth digest