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Application of hydrogen bonding calculations in property based drug design.

Abraham, MH; Ibrahim, A; Zissimos, AM; Zhao, YH; Comer, J; Reynolds, DP; (2002) Application of hydrogen bonding calculations in property based drug design. Drug Discov Today , 7 (20) pp. 1056-1063.

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Abstract

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.

Type: Article
Title: Application of hydrogen bonding calculations in property based drug design.
Location: England
Keywords: Animals, Drug Design, Humans, Hydrogen Bonding, Pharmaceutical Preparations
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/27731
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