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  • Title: Molecular modeling of hydration in drug design.
    Author: Mancera RL.
    Journal: Curr Opin Drug Discov Devel; 2007 May; 10(3):275-80. PubMed ID: 17554853.
    Abstract:
    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, ligand-protein docking and scoring, and the explicit inclusion of tightly bound water molecules in modeling. This review provides 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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