ExplainBind: Explainable Physicochemical Determinants of Protein-Ligand Binding via Non-Covalent Interactions
ExplainBind is a novel, structure-free AI framework that predicts protein-ligand binding likelihood, pinpoints specific binding residues, and decodes non-covalent interaction patterns to provide mechanistic insights for drug discovery, outperforming existing black-box models across diverse targets and successfully identifying both inhibitors and activators with distinct functional mechanisms.