用AI代理系统自动完成药物研发全流程,提升效率与准确性。
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
- 构建多智能体系统,分工协作完成靶点识别到合成规划
- 在8个基准上优于6种先进代理模型,实现端到端自动化
- 适合药企研发团队与生物计算研究人员快速部署
药物发现是一个复杂且多步骤的流程,长期依赖人工经验操作;现有AI工具分散于网页应用、桌面软件和代码库中,接口不兼容,工作流低效繁琐。为此,我们提出FROGENT,一个基于大语言模型(LLM)规划、推理与工具使用能力的全流程药物设计多智能体系统,将药物发现整合进闭环自主框架。FROGENT由中央协调代理与三个分布式代理(检索、生成、评估)构成,通过模型上下文协议调用动态生化数据库、可扩展工具库和任务专用计算模型,实现从靶点识别、小分子生成、肽优化到逆合成规划的全流程执行。在涵盖核心药物发现任务的8个基准测试中,FROGENT持续优于6种日益先进的ReAct风格代理。案例研究进一步验证其在真实小分子与肽设计场景中的实用性与泛化能力。整体而言,FROGENT不仅显著提升效率与准确率,更展示了基于LLM的智能体系统在自主编排药物开发流程方面的潜力,有望减少甚至替代传统的人工经验干预。
原文摘要 · Abstract (English)
Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software, and code libraries, resulting in incompatible interfaces and inefficient, burdensome workflows. To overcome these challenges, we propose FROGENT, a full-process drug design multi-agent system that leverages the planning, reasoning, and tool-use capabilities of large language models (LLMs) to unify drug discovery within a closed-loop and autonomous framework. FROGENT is a collaborative multi-agent system comprising a central Orchestrate Agent for strategic workflow coordination and three distributed agents, Retrieve, Forge, and Gauge, that employ dynamic biochemical databases, extensible tool libraries, and task-specific computational models via the Model Context Protocol. This architecture enables end-to-end execution of complex drug discovery pipelines, covering target identification, small-molecule generation, peptide optimization, and retrosynthetic planning. Across eight benchmarks spanning core drug discovery tasks, FROGENT consistently outperforms six increasingly advanced ReAct-style agents. Case studies further demonstrate its practicality and generalization across real-world small-molecule and peptide design scenarios. Overall, FROGENT not only achieves substantial gains in efficiency and accuracy, but also demonstrates the potential of LLM-based agentic systems to autonomously orchestrate drug development pipelines, reducing, or even replacing, reliance on manual, experience-driven human intervention.
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