Perspective

AI-driven breakthroughs in ion channel drug discovery: the future is now

Ming-yue Zheng1,2,3, Zhao-bing Gao1,2,4
1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China
2 University of Chinese Academy of Sciences, Beijing 100049, China
3 School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 330106, China
4 Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Zhongshan 528400, China
Correspondence to: Ming-yue Zheng: myzheng@simm.ac.cn, Zhao-bing Gao: zbgao@simm.ac.cn,
DOI: 10.1038/s41401-025-01710-8
Received: 3 November 2025
Accepted: 10 November 2025
Advance online: 2 December 2025

Abstract

Artificial intelligence (AI) is revolutionizing drug discovery, addressing the complexity, cost, and inefficiencies of traditional approaches. Advances in computational power and algorithmic sophistication have enabled AI to explore vast chemical spaces, predict drug-target interactions, and accelerate drug development. Pharmaceutical giants like Pfizer and Novartis have embraced AI, integrating it into pipelines through investments and partnerships. Milestones such as generative models for de novo molecule design and AlphaFold’s protein structure predictions highlight AI’s transformative potential, with AI-designed drugs showing significantly improved success rates. However, broadening AI applications to underexplored targets such as ion channels remains a crucial next step.
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