Q-Score scores docking poses via GNN-predicted NBO E(2) energies solved as MWVCP with DC-QAOA, yielding rankings orthogonal to Vina and free of size bias.
The role of quantum mechanics in structure-based drug design,
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Q-Score: A Quantum-Native Scoring Function for Molecular Docking
Q-Score scores docking poses via GNN-predicted NBO E(2) energies solved as MWVCP with DC-QAOA, yielding rankings orthogonal to Vina and free of size bias.