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    Molecular modeling of hydration in drug design

    Access Status
    Fulltext not available
    Authors
    Mancera, Ricardo
    Date
    2007
    Type
    Journal Article
    
    Metadata
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    Citation
    Mancera, Ricardo. 2007. Molecular modeling of hydration in drug design. Current Opinion in Drug Discovery and Development 10 (3): pp. 275-280.
    Source Title
    Current Opinion in Drug Discovery and Development
    ISSN
    13676733
    Faculty
    Faculty of Health Sciences
    School of Pharmacy
    URI
    http://hdl.handle.net/20.500.11937/31966
    Collection
    • Curtin Research Publications
    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, 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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