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Drug Discov Today. 2002 Oct 15;7(20):1056-63.

Application of hydrogen bonding calculations in property based drug design.

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  • 1Dept of Chemistry, University College London, 20 Gordon Street, London, UK WC1H OAJ.


A drug can be characterized by "descriptors" that include size (volume) and H-bond acidity and H-bond basicity. These descriptors can be rapidly estimated from structure by a fragment scheme and used to predict physicochemical and transport properties of drug candidates (e.g. logP, solubility, gastrointestinal absorption, permeability and blood-brain distribution). The solvation equations can be interpreted to provide a qualitative chemical insight into biological partition and transport mechanisms. Applications to blood-brain partition and human intestinal absorption (HIA) are discussed.

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