用AI代理群加速药物研发,自动提出并验证新靶点和候选药。
LLM Agent Swarm for Hypothesis-Driven Drug Discovery
- 构建多智能体系统,分工完成基因组分析、靶点验证与药物预测。
- 在真实数据上实现高可信度假说生成,降低临床失败率。
- 适合医药研发人员、生物信息学家及药物发现团队使用。
药物研发仍面临巨大挑战:超过90%的候选分子在临床评估中失败,每款获批疗法开发成本常超十亿美元。从基因组学到化学库再到临床记录的异构数据流阻碍了机制洞察与进展。大型语言模型虽具备推理与工具集成能力,但缺乏模块化专长与迭代记忆,难以支持受控的假设驱动流程。我们提出PharmaSwarm,一个统一的多智能体框架,通过专业化LLM“代理”协同提出、验证与优化新药靶点与先导化合物的假说。每个代理拥有专属功能——自动化基因组与表达分析、经筛选的生物医学知识图谱、通路富集与网络模拟、可解释的结合亲和力预测;中央评估代理持续依据生物学合理性、新颖性、体外疗效与安全性对提案进行排序。共享记忆层保存已验证洞察并随时间微调子模型,形成自进化系统。可在低代码平台或Kubernetes微服务部署,支持文献驱动发现、组学引导靶点识别与市场导向再定位。我们还设计了涵盖回顾性基准测试、独立计算实验、实验验证与专家用户研究的四层严格验证流程,确保透明性、可复现性与实际影响。作为AI协作者,PharmaSwarm能比传统流程更高效地加速转化研究并输出高置信度假说。
原文摘要 · Abstract (English)
Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and transcriptomics to chemical libraries and clinical records, hinder coherent mechanistic insight and slow progress. Meanwhile, large language models excel at reasoning and tool integration but lack the modular specialization and iterative memory required for regulated, hypothesis-driven workflows. We introduce PharmaSwarm, a unified multi-agent framework that orchestrates specialized LLM "agents" to propose, validate, and refine hypotheses for novel drug targets and lead compounds. Each agent accesses dedicated functionality--automated genomic and expression analysis; a curated biomedical knowledge graph; pathway enrichment and network simulation; interpretable binding affinity prediction--while a central Evaluator LLM continuously ranks proposals by biological plausibility, novelty, in silico efficacy, and safety. A shared memory layer captures validated insights and fine-tunes underlying submodels over time, yielding a self-improving system. Deployable on low-code platforms or Kubernetes-based microservices, PharmaSwarm supports literature-driven discovery, omics-guided target identification, and market-informed repurposing. We also describe a rigorous four-tier validation pipeline spanning retrospective benchmarking, independent computational assays, experimental testing, and expert user studies to ensure transparency, reproducibility, and real-world impact. By acting as an AI copilot, PharmaSwarm can accelerate translational research and deliver high-confidence hypotheses more efficiently than traditional pipelines.
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