The Hydrogen-Bond: computational approaches and applications to drug design
|Published in||Annales pharmaceutiques françaises. 2002, vol. 60, no. 6, p. 386-396|
|Abstract||This mini-review begins with a presentation of the hydrogen-bond in the context of other intermolecular recognition forces of significance in molecular biology and molecular pharmacology. This is followed by a survey of the various computational methods available to calculate the hydrogen-bonding capacity of compounds. Such methods use quantum mechanics, molecular mechanics, or algorithms based on experimental fragmental values. A recent and promising advance in the computation of H-bonding capacity is the development of specific molecular interaction fields (MIFs) known as molecular hydrogen-bonding potentials (MHBPs). Their interest in relating molecular properties to pharmacokinetic behaviour is highlighted with two examples, namely oral drug absorption and blood-brain barrier permeation.|
|Keywords||Computational Biology — Drug Design — Hydrogen Bonding — Models, Chemical|
This document has no fulltext available yet, but you can contact its author by using the form below.
|REY, S., CARRUPT, Pierre-Alain, TESTA, Bernard. The Hydrogen-Bond: computational approaches and applications to drug design. In: Annales pharmaceutiques françaises, 2002, vol. 60, n° 6, p. 386-396. https://archive-ouverte.unige.ch/unige:9971|