Atom-level generative foundation model for molecular interaction with pockets
Xingang Peng, Ruihan Guo, Fenglin Guo, Ziyi Wang, Jiayu Sun, Jiaqi Guan, Yinjun Jia, Yan Xu, Yanwen Huang, Muhan Zhang, Jian Peng, Xinquan Wang, 韩传慧, Zihua Wang, Jianzhu Ma
This paper introduces PocketXMol, a generative foundation model for molecular interactions with protein pockets, achieving state-of-the-art performance in 11 tasks and demonstrating success in designing inhibitors and peptides.
Cell · Feb 18, 2026Peer-reviewedBioinformatics