A Medicinal Chemistry-Centered Evaluation of AlphaFold 3 and Boltz-2 Across Diverse Binding Modalities
Ke Chen, Zuohuang Qi, O L Ramos, Huayu Li, Mengjiao Ma, Malla Reddy Gannarapu, Fangchao Bi, Ao Li, Hongmin Li, Rui Xiong
This study evaluates AlphaFold 3 and Boltz-2 for predicting biomolecular structures across diverse binding types, finding they accurately predict some complexes but struggle with others like allosteric and membrane-protein interactions.
bioRxiv · Aug 26, 2026 · PreprintBiochemistry