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cs.AI2026

A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization

Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland +6

Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints. We pre…