Molecular modeling of hydration in drug design
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The accurate prediction of the binding mode and affinity of a drug molecule to its putative receptor is crucial for successful drug design and optimization. Modeling the role of the aqueous solvent in ligand-protein interactions is one of the key components. Three main computational techniques have been developed to model hydration: free energy methods, ligandprotein docking and scoring, and the explicit inclusion of tightly bound water molecules in modeling. This reviewprovides a summary of the most recent developments in these approaches used for the molecular modeling of hydration effects in the context of computational structure-based drug design methods.
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