Studies of the interaction between the hepatoprotective detoxifying activity of chemical compounds and their molecular structure using quantum chemical descriptors

The AM1 valent approximation version of the self-consistent field (SCF) MO LCAO method was used to calculate the electronic structures of 30 adamantane derivatives and 30 indole derivatives with full optimization of molecular geometry. Linear discriminant analysis was used to identify classification...

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Bibliographic Details
Published in:Pharmaceutical chemistry journal 2008-05, Vol.42 (5), p.262-264
Main Authors: Kabankin, A. S., Gabrielyan, L. I.
Format: Article
Language:English
Subjects:
Medicine
Organic Chemistry
Pharmacology/Toxicology
Pharmacy
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Summary:The AM1 valent approximation version of the self-consistent field (SCF) MO LCAO method was used to calculate the electronic structures of 30 adamantane derivatives and 30 indole derivatives with full optimization of molecular geometry. Linear discriminant analysis was used to identify classification rules allowing the different quantum chemical descriptors to predict hepatoprotective detoxifying actions of compounds in these chemical series with high probability.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-008-0107-9