FragDockRL: A Reinforcement Learning Method for Fragment-Based Ligand Design via Building Block Assembly and Tethered Docking
Seung Hwan Hong, Hyunsoo Kim, Sejin Kim, Soosung Kang
FragDockRL uses reinforcement learning to design ligands by assembling building blocks and tethered docking, outperforming random search on three protein targets.
Journal of Chemical Information and Modeling · Oct 8, 2026Peer-reviewedBiochemistry