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