Molecular Docking with Ligand Attached Water Molecules


A novel approach to incorporate water molecules in protein-ligand docking is proposed. In this method, the water molecules display the same flexibility during the docking simulation as the ligand. The method solvates the ligand with the maximum number of water molecules, and these are then retained or displaced depending on energy contributions during the… (More)
DOI: 10.1021/ci100510m

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