The authors encode ligand-protein docking as weighted subgraph isomorphism on a spatial grid, solve via QUBO on quantum annealers, and compare runtimes and solutions to classical simulated annealing.
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Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers
The authors encode ligand-protein docking as weighted subgraph isomorphism on a spatial grid, solve via QUBO on quantum annealers, and compare runtimes and solutions to classical simulated annealing.