title: Application of hydrogen bonding calculations in property based drug design.
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.
authors.affiliation: Dept of Chemistry, University College London, 20 Gordon Street, London, UK WC1H OAJ.
authors.forename: Michael H
authors.initials: MH
authors.lastname: Abraham
authors.forename: Adam
authors.initials: A
authors.lastname: Ibrahim
authors.forename: Andreas M
authors.initials: AM
authors.lastname: Zissimos
authors.forename: Yuan H
authors.initials: YH
authors.lastname: Zhao
authors.forename: John
authors.initials: J
authors.lastname: Comer
authors.forename: Derek P
authors.initials: DP
authors.lastname: Reynolds
mesh_terms: D000818:Animals; D015195:Drug Design; D006801:Humans; D006860:Hydrogen Bonding; D004364:Pharmaceutical Preparations / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D004364:Pharmaceutical Preparations