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Evolution of Molecular Generation Models in Drug Discovery

文献类型：期刊论文

作者Xu, Hao-Xiang5; Peng, Jian5; Yu, Jun-Lin5; Hong, Xuechuan1; Xiao, Yuling3,4; Ye, Ben-Gui5; Li, Guo-Bo2,5
刊名JOURNAL OF MEDICINAL CHEMISTRY
出版日期2026-01-22
卷号69期号:2页码:845-866
ISSN号0022-2623
DOI10.1021/acs.jmedchem.5c03310
英文摘要Molecular generative models (MGMs) are rapidly reshaping the landscape of drug discovery. To date, thousands of MGMs have been reported, some of which facilitate the design and optimization of molecules with the desired biological activities and pharmacological properties. In the context of drug discovery, we classify common MGMs into three primary categories: ligand-based molecular generation (LBMG), structure-based molecular generation (SBMG), and pharmacophore-based molecular generation (PBMG). This perspective discusses the principles underlying these MGMs, their evolution, and typical examples of LBMG, SBMG, and PBMG, along with their successful applications in drug discovery. Additionally, we discuss their respective advantages, limitations, and potential future research directions with the hope of promoting the continued development and application of MGMs in advancing drug discovery.
WOS关键词BINDING AFFINITIES ; PROTEIN-STRUCTURE ; DOCKING ; PREDICTION ; DATABASE ; OPTIMIZATION ; SOLUBILITY ; INHIBITORS ; EFFICIENT ; LANGUAGE
资助项目National Natural Science Foundation of China[82273796]
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:001659238900001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/322578]  
专题国家级研究中心_原创新药研究全国重点实验室
通讯作者Ye, Ben-Gui; Li, Guo-Bo
作者单位1.Fudan Univ, Sch Pharmaceut Sci, Natl Key Lab Adv Drug Formulat Overcoming Delivery, Shanghai 201203, Peoples R China
2.Sichuan Univ, Childrens Med Key Lab Sichuan Prov, Chengdu 610041, Sichuan, Peoples R China
3.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Pharmaceut, Shanghai 201203, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
5.Sichuan Univ, West China Sch Pharm, Dept Med Chem, Chengdu 610041, Sichuan, Peoples R China
推荐引用方式
GB/T 7714		 Xu, Hao-Xiang,Peng, Jian,Yu, Jun-Lin,et al. Evolution of Molecular Generation Models in Drug Discovery[J]. JOURNAL OF MEDICINAL CHEMISTRY,2026,69(2):845-866.
APA Xu, Hao-Xiang.,Peng, Jian.,Yu, Jun-Lin.,Hong, Xuechuan.,Xiao, Yuling.,...&Li, Guo-Bo.(2026).Evolution of Molecular Generation Models in Drug Discovery.JOURNAL OF MEDICINAL CHEMISTRY,69(2),845-866.
MLA Xu, Hao-Xiang,et al."Evolution of Molecular Generation Models in Drug Discovery".JOURNAL OF MEDICINAL CHEMISTRY 69.2(2026):845-866.

入库方式： OAI收割

来源：上海药物研究所

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