DCBK: A Fragment-Based Hybrid Simulation and Machine Learning Framework for Predicting Ligand Dissociation Kinetics
Yang Li, Yixin Wang, Xueying Zheng, Jinjiang Guo, Rumin Zhang
DCBK predicts ligand dissociation kinetics by combining simulation and machine learning, achieving strong agreement with experiments and offering mechanistic insights.
bioRxiv · Nov 1, 2025 · PreprintMolecular Biology