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Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations
Predicting protein-ligand binding affinity with high accuracy is critical in structure-based drug discovery. While docking methods …
Lucas Andersen, Max Rausch-Dupont, Alejandro Martínez León, Andrea Volkamer, Jochen Hub, Dietrich Klakow
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Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations