浙江大学学报（医学版）2026，Vol.55Issue(1)：4-15,12.DOI:10.3724/zdxbyxb-2025-0697
人工智能代理在药物研发中的应用进展
Application and progress of artificial intelligence agents in drug development
摘要
Abstract
Drug discovery faces formidable challenges including high technology,high costs,substantial risks,and prolonged development timelines,necessitating disruptive technologies capable of systematically improving efficiency,enhancing predictive accuracy,and reducing failure rates.Artificial intelligence(AI)agent—an emerging intelligent paradigm powered by large language models—holds significant potential to transform the entire drug development pipeline.Their core capability lies in performing autonomous reasoning,planning,and tool utilization directed at complex scientific objectives,thereby integrating and orchestrating multiple research stages and transitioning AI from a mere"tool"to an"active collaborator".Through knowledge integration and hypothesis generation,AI agents can identify underexplored therapeutic targets and novel mecha-nisms of action.In parallel,they can automate complex tasks such as molecular design,optimization,and synthesis planning,and further close the loop between virtual design and physical experimentation by interfacing with automated experimental platforms.Moreover,AI agents are evolving toward higher-level paradigms,including the development of integrated drug design platforms and general-purpose biomedical agents.This review systematically summarizes the core architectures of AI agents,highlights their applica-tions across key stages of drug development,and discusses current limitations along with future directions,providing a reference for researches in related fields.关键词
人工智能代理/药物研发/大语言模型/多智能体系统/综述Key words
Artificial intelligence agent/Drug development/Large language model/Multi-agent system/Review分类
医药卫生引用本文复制引用
赵东海,谢昌谕..人工智能代理在药物研发中的应用进展[J].浙江大学学报（医学版）,2026,55(1):4-15,12.基金项目
国家自然科学基金(22373085) （22373085）
浙江省自然科学基金(LHDMZ25H300001)This study was supported by National Natural Science Foundation of China (22373085) and Zhejiang Provincial Natural Science Foundation of China (LHDMZ25H300001). （LHDMZ25H300001）
