Deep contrastive learning enables genome-wide virtual screening
Yinjun Jia, Bowen Gao, Jiaxin Tan, Jiqing Zheng, Xin Hong, Wenyu Zhu, Haichuan Tan, Yuan Xiao, Liping Tan, Hongyi Cai, Yanwen Huang, Zhiheng Deng, Xiangwei Wu, Yue Jin, Yafei Yuan, , Yanyan Lan
DrugCLIP, a contrastive dense-retrieval model for pockets and molecules, beats docking on DUD-E and LIT-PCBA and screened about 10,000 human AlphaFold2 proteins in 24 hours.
Science · Jan 8, 2026Peer-reviewedBioinformatics✦ In-depth digest