首页> European journal of medicinal chemistry> A deep learning model for structure-based bioactivity optimization and its application in the bioactivity optimization of a SARS-CoV-2 main protease inhibitor.

A deep learning model for structure-based bioactivity optimization and its application in the bioactivity optimization of a SARS-CoV-2 main protease inhibitor.

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第一作者： Zhenyu,Yang

第一单位： West China Biomedical Big Data Center, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China.

作者： Zhenyu,Yang ^[1] ; Kai,Wang ^[2] ; Guo,Zhang ^[2] ; Yuanyuan,Jiang ^[2] ; Rui,Zeng ^[2] ; Jingxin,Qiao ^[2] ; Yueyue,Li ^[2] ; Xinyue,Deng ^[2] ; Ziyi,Xia ^[2] ; Rui,Yao ^[2] ; Xiaoxi,Zeng ^[1] ; Liyun,Zhang ^[3] ; Yi,Zhao ^[4] ; Jian,Lei ^[5] ; Runsheng,Chen ^[6]

作者单位： West China Biomedical Big Data Center, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China. ^[1] Department of Biotherapy, Cancer Center and State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China. ^[2] Lead Generation Unit, HitGen Inc., Tianfu International Bio-Town, Shuangliu District, Chengdu, Sichuan, 610200, China. ^[3] Key Laboratory of Intelligent Information Processing, Advanced Computer Research Center, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, 100190, China. Electronic address: biozy@ict.ac.cn. ^[4] Department of Biotherapy, Cancer Center and State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China; National Clinical Research Center for Geriatrics, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China. Electronic address: leijian@scu.edu.cn. ^[5] West China Biomedical Big Data Center, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, China; Key Laboratory of RNA Biology, Center for Big Data Research in Health, Institute of Biophysics, Chinese Academy of Sciences, Beijing, 100101, China. Electronic address: rschen@ibp.ac.cn. ^[6]

关键词 Deep-learning model Molecular scaffold Pocket-StrMod SARS-CoV-2 main protease Structure-based bioactivity optimization

主题词抗病毒药(Antiviral Agents);人类(Humans);蛋白酶抑制药(Protease Inhibitors);构效关系(Structure-Activity Relationship);药物发现(Drug Discovery);分子结构(Molecular Structure)

DOI 10.1016/j.ejmech.2025.117602

PMID 40239482

发布时间 2025-05-07

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