A closed-loop language-model agent for target-specific multi-objective hit-to-lead optimization
Wentao Cui, Limeng Tian, Xiaoning Qi, Haoran Wang, Huanhuan Wu, Houxin He, Chen Fang, Jiaxin Hu
This paper develops a language-model agent for hit-to-lead optimization that outperforms existing methods on four kinase targets in a computational benchmark.
bioRxiv · Sep 24, 2026 · PreprintBioinformatics