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Quantifying hydrogen bonding in QSAR and molecular modeling.

O A Raevsky·V S Skvortsov
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Abstract

Quantitative descriptions of hydrogen bonding for use in QSAR and molecular modeling by means of H-bond descriptors have been analyzed in detail in this paper. Ten new H-bond surface and enthalpy integral descriptors were proposed. The usefulness of these new descriptors, as well as previously developed descriptors was verified using a set of 154 drugs for which data for intestinal absorption in humans were available. The results showed that descriptors such as the number of H-bond acceptor and donor atoms and polar surface area (PSA) did not sufficiently describe the actual H-bonding ability of atoms in molecules. Thus, to enable successful modeling it was necessary to introduce descriptors directly related to the experimental thermodynamics of hydrogen bonding.

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HumansHydrogen BondingIntestinal AbsorptionModels, MolecularPharmaceutical PreparationsQuantitative Structure-Activity RelationshipRegression AnalysisThermodynamicsJournal Article

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O A Raevsky, V S Skvortsov. 2005. Quantifying hydrogen bonding in QSAR and molecular modeling.. https://doi.org/10.1080/10659360500036893

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