arxivphysics.chem-phcs.LG2026-07-02
Q-Score: A Quantum-Native Scoring Function for Molecular Docking
Kangyu Zheng, Yidong Zhou, Ruihao Li, Zixin Ding, Zhiding Liang, Shaohua Li
Molecular docking predicts how a small molecule binds to a protein and is a key bottleneck in drug discovery. Classical scoring functions sum empirical pairwise contacts, blind to quantum-mechanical effects like orbital charge transfer that govern binding specificity. We introduc…