ExplainBind: Explainable Physicochemical Determinants of Protein-Ligand Binding via Non-Covalent Interactions
Zhaohan Meng, Bai Zhen, Ke Yuan, Jiangning Song, Yumeng Zhang, Jaime H. Cheah, Wei Jiang, Adam Skepner, Kevin J. Leahy, Iadh Ounis, William M. Oldham, Zaiqiao Meng, Hao Xu, Joseph Loscalzo
ExplainBind predicts protein-ligand binding likelihood and identifies key residues and non-covalent interactions without structural inputs, outperforming existing methods and enabling drug discovery insights.
bioRxiv · Jun 9, 2026 · PreprintBioinformatics