The Hydrogen-Bond: computational approaches and applications to drug design.
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.
Rey
S
S
Institut de Chimie Thérapeutique, BEP, Université de Lausanne, CH 1015 Lausanne, Switzerland.
Carrupt
P-A
PA
Testa
B
B
D019295:Computational Biology; D015195:Drug Design; D006860:Hydrogen Bonding; D008956:Models, Chemical