Q-Score: A Quantum-Native Scoring Function for Molecular Docking
摘要
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 introduce Q-Score, encoding GNN-predicted orbital donor-acceptor energies into a weighted graph and scoring binding by solving a maximum-weight vertex clique problem via Digitized-Counterdiabatic QAOA. Each interaction anchor maps to one qubit and compatibility constraints become edges. Across 11 protein targets, DC-QAOA recovers the exact optimum on 8 at 10 qubits. On 1000 AI-generated molecules, Q-Score is orthogonal to classical scoring with Spearman rho of 0.05, driven by orbital quality with rho of 0.90, and free of molecular-weight bias, enriching for strong orbital interactions at twice the random rate. DC-QAOA achieves a mean approximation ratio of 0.94 with 52 percent exact. Execution of 1000 circuits on IBM Eagle confirms 6-qubit solvability on NISQ hardware.
引用
@article{arxiv.2607.09737,
title = {Q-Score: A Quantum-Native Scoring Function for Molecular Docking},
author = {Kangyu Zheng and Yidong Zhou and Ruihao Li and Zixin Ding and Zhiding Liang and Shaohua Li},
journal= {arXiv preprint arXiv:2607.09737},
year = {2026}
}