Large Language Model Agent for Modular Task Execution in Drug Discovery
Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan, Neha S. Aluru, Achuth Chandrasekhar, Amir Barati Farimani
AgentD, a GPT-4o agent wired to retrieval, generative, ADMET and Boltz-2 tools, chains early drug-discovery steps for BCL-2 and raised molecules with QED > 0.6 from 34 to 55.
Journal of Chemical Information and Modeling · Feb 9, 2026Peer-reviewedPharmacology & Toxicology✦ In-depth digest