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TitleDeep contrastive learning enables genome-wide virtual screening.
Journal, issue, pagesScience, Vol. 391, Issue 6781, Page eads9530, Year 2026
Publish dateJan 8, 2026
AuthorsYinjun 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 / Jiekang Tian / Wei He / Weiying Ma / Yaqin Zhang / Lei Liu / Chuangye Yan / Wei Zhang / Yanyan Lan /
PubMed AbstractRecent breakthroughs in protein structure prediction have opened new avenues for genome-wide drug discovery, yet existing virtual screening methods remain computationally prohibitive. We present ...Recent breakthroughs in protein structure prediction have opened new avenues for genome-wide drug discovery, yet existing virtual screening methods remain computationally prohibitive. We present DrugCLIP, a contrastive learning framework that achieves ultrafast and accurate virtual screening, up to 10 million times faster than docking, while consistently outperforming various baselines on in silico benchmarks. In wet-lab validations, DrugCLIP achieved a 15% hit rate for norepinephrine transporter, and structures of two identified inhibitors were determined in complex with the target protein. For thyroid hormone receptor interactor 12, a target that lacks holo structures and small-molecule binders, DrugCLIP achieved a 17.5% hit rate using only AlphaFold2-predicted structures. Finally, we released GenomeScreenDB, an open-access database providing precomputed results for ~10,000 human proteins screened against 500 million compounds, pioneering a drug discovery paradigm in the post-AlphaFold era.
External linksScience / PubMed:41505557
MethodsEM (single particle)
Resolution2.87 - 2.98 Å
Structure data

61420

9jel

EMDB-61420, PDB-9jel:
The complex structure of Y510-9709 and NET determined with Cryo-EM
Method: EM (single particle) / Resolution: 2.98 Å

61426

9jf3

EMDB-61426, PDB-9jf3:
The complex structure of 0086-0043 and NET determined with Cryo-EM.
Method: EM (single particle) / Resolution: 2.87 Å

Chemicals

PDB-1ebn:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

PDB-1ebo:
CRYSTAL STRUCTURE OF THE EBOLA VIRUS MEMBRANE-FUSION SUBUNIT, GP2, FROM THE ENVELOPE GLYCOPROTEIN ECTODOMAIN

Source
  • homo sapiens (human)
KeywordsMEMBRANE PROTEIN / norepinephrine transporter / noradrenaline transporter

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