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The Hydrogen-Bond: computational approaches and applications to drug design

Rey, S.
Testa, Bernard
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 BiologyDrug DesignHydrogen BondingModels, Chemical
PMID: 12514504
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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.

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Deposited on : 2010-08-06

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