Advancing active compound discovery for novel drug targets: insights from AI-driven approaches
文献类型：期刊论文
| 作者 | Wang, Xing-you2,3; Chen, Yang1,2,3; Li, Yu-fan2,3; Wei, Chao-yang2,3; Liu, Meng-ya1,2,3; Yuan, Chen-xing1,2,3; Zheng, Yao-yu1,2,3; Qin, Mo-han1,2,3; Sheng, Yu-feng1,2,3; Tong, Xiao-chu2,3 |
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 2025-06-17 |
| 页码 | 12 |
| 关键词 | AI-driven drug discovery novel drug targets molecular design ligand exploration phenotypic drug discovery undruggable targets |
| ISSN号 | 1671-4083 |
| DOI | 10.1038/s41401-025-01591-x |
| 英文摘要 | The discovery of active compounds for novel, underexplored targets is essential for advancing innovative therapeutics across a wide range of diseases. Recent advancements in artificial intelligence (AI) are revolutionizing active compound discovery by dramatically enhancing the efficiency, accuracy, and scalability previously challenged by traditional methods. This review provides a comprehensive overview of AI-driven methodologies for active compound discovery, with a particular focus on their application to novel targets. Initially, we explore how AI overcomes traditional bottlenecks in molecular design, enabling precise protein perception through high-accuracy protein structure prediction and enhanced docking precision. Building upon these target-focused capabilities, AI-driven approaches also advance ligand exploration, effectively bridging biological and chemical spaces through sophisticated data transfer techniques that maximize the utility of available activity data. By assessing overall cellular or organismal responses, AI plays a pivotal role in decoding complex biological systems, driving phenotypic drug discovery (PDD) through multi-modal data integration. Finally, we discuss how AI is addressing challenges associated with targeting previously undruggable proteins, exemplified by the development of protein degraders. By synthesizing these cutting-edge advancements, this review serves as a valuable resource for researchers seeking to leverage AI in the discovery of next-generation therapeutics. |
| WOS关键词 | CELL ; PREDICTION ; DOCKING ; SIGNATURES ; DYNAMICS |
| 资助项目 | Strategic Priority Research Program of the Chinese Academy of sciences[XDB0830000] ; National Natural Science Foundation of China[82204278] ; National Natural Science Foundation of China[T2225002] ; National Natural Science Foundation of China[82273855] ; SIMM-SHUTCM Traditional Chinese Medicine Innovation Joint Research Program[E2G805H] ; Shanghai Municipal Science and Technology Major Project, National Key Research and Development Program of China[2023YFC2305904] ; Shanghai Municipal Science and Technology Major Project, National Key Research and Development Program of China[2022YFC3400504] ; Key Technologies R&D Program of Guangdong Province[2023B1111030004] ; Shanghai Sailing Program[24YF2755600] ; China Postdoctoral Science Foundation[2024M763421] |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001510264900001 |
| 出版者 | NATURE PUBL GROUP |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/318389]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Zheng, Ming-yue; Li, Xu-tong |
| 作者单位 | 1.UCAS, Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, Hangzhou 330106, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Xing-you,Chen, Yang,Li, Yu-fan,et al. Advancing active compound discovery for novel drug targets: insights from AI-driven approaches[J]. ACTA PHARMACOLOGICA SINICA,2025:12. |
| APA | Wang, Xing-you.,Chen, Yang.,Li, Yu-fan.,Wei, Chao-yang.,Liu, Meng-ya.,...&Li, Xu-tong.(2025).Advancing active compound discovery for novel drug targets: insights from AI-driven approaches.ACTA PHARMACOLOGICA SINICA,12. |
| MLA | Wang, Xing-you,et al."Advancing active compound discovery for novel drug targets: insights from AI-driven approaches".ACTA PHARMACOLOGICA SINICA (2025):12. |
入库方式： OAI收割
来源：上海药物研究所
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