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ACtriplet:An improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

Xinxin Yu Yimeng Wang Long Chen Weihua Li Yun Tang Guixia Liu

药物分析学报(英文)2025,Vol.15Issue(8):1837-1847,11.
药物分析学报(英文)2025,Vol.15Issue(8):1837-1847,11.DOI:10.1016/j.jpha.2025.101317

ACtriplet:An improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

ACtriplet:An improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

Xinxin Yu 1Yimeng Wang 1Long Chen 1Weihua Li 1Yun Tang 1Guixia Liu1

作者信息

  • 1. Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism,Shanghai Key Laboratory of New Drug Design,School of Pharmacy,East China University of Science and Technology,Shanghai,200237,China
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摘要

关键词

Activity cliff/Triplet loss/Deep learning/Pre-training

Key words

Activity cliff/Triplet loss/Deep learning/Pre-training

引用本文复制引用

Xinxin Yu,Yimeng Wang,Long Chen,Weihua Li,Yun Tang,Guixia Liu..ACtriplet:An improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training[J].药物分析学报(英文),2025,15(8):1837-1847,11.

基金项目

This work was supported by the National Natural Science Foundation of China(Grant Nos.:U23A20530,82273858,and 82173746),the National Key Research and Development Program of China(Grant No.:2023YFF1204904),and Shanghai Frontiers Sci-ence Center of Optogenetic Techniques for Cell Metabolism(Shanghai Municipal Education Commission,China). (Grant Nos.:U23A20530,82273858,and 82173746)

药物分析学报(英文)

2095-1779

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