菜单

🤖 系统
📄 Abstract - MADD: Multi-Agent Drug Discovery Orchestra

Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual screening methods that reduce costs and improve efficiency. However, the growing complexity of these tools has limited their accessibility to wet-lab researchers. Multi-agent systems offer a promising solution by combining the interpretability of LLMs with the precision of specialized models and tools. In this work, we present MADD, a multi-agent system that builds and executes customized hit identification pipelines from natural language queries. MADD employs four coordinated agents to handle key subtasks in de novo compound generation and screening. We evaluate MADD across seven drug discovery cases and demonstrate its superior performance compared to existing LLM-based solutions. Using MADD, we pioneer the application of AI-first drug design to five biological targets and release the identified hit molecules. Finally, we introduce a new benchmark of query-molecule pairs and docking scores for over three million compounds to contribute to the agentic future of drug design.

顶级标签: medical agents llm
详细标签: drug discovery multi-agent systems virtual screening hit identification compound generation 或 搜索:

📄 论文总结

MADD:多智能体药物发现协同系统 / MADD: Multi-Agent Drug Discovery Orchestra


1️⃣ 一句话总结

这项研究开发了一个名为MADD的多智能体系统,能够通过自然语言指令自动构建和执行药物早期发现流程,显著提升了新药候选分子筛选的效率和可及性,并在多个案例中验证了其优越性能。


📄 打开原文 PDF