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The rise of agentic AI in drug discovery from static tools to autonomous virtual scientists
Donghai Zhao1, Meijing Fang1,2, Lexiao Mao1
1College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
Npj Drug Discovery
|October 12, 2026
Abstract:
Driven by large language models, AI agents are transforming drug discovery, enabling AI to break free from task-specific tools and advance toward the vision of autonomous virtual scientists. This perspective reviews applications across the R&D lifecycle. To evaluate system maturity, we introduce a 6-level "Spectrum of Agentic Autonomy." We advocate for novel evaluation paradigms centered on full-chain traceability and outline adoption barriers, positioning AI agents as pragmatic scientist-in-the-loop co-pilots.
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