A QUBO-based hydration-site prediction workflow, executed on IBM Heron hardware up to 123 qubits, locates protein-pocket crystal waters with accuracy comparable to leading classical methods.
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Optimization by Simulated Annealing: An Experimental Evaluation; Part I, Graph Partitioning
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Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
A QUBO-based hydration-site prediction workflow, executed on IBM Heron hardware up to 123 qubits, locates protein-pocket crystal waters with accuracy comparable to leading classical methods.