Application of hydrogen bonding calculations in property based drug design

Drug Discov Today. 2002 Oct 15;7(20):1056-63. doi: 10.1016/s1359-6446(02)02478-9.

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.

Publication types

  • Review

MeSH terms

  • Animals
  • Drug Design*
  • Humans
  • Hydrogen Bonding
  • Pharmaceutical Preparations / chemical synthesis
  • Pharmaceutical Preparations / chemistry*

Substances

  • Pharmaceutical Preparations