arxivcs.LGcs.AI2026-07-20
Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion
Yongchan Hong, Defu Cao, Wenjin Liu, Thomas Ku, Jordy Homing Lam, Emily Nguyen, et al.
Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions iden…