3D QSAR study of class I antiarrhythmics

The newly developed Hologram QSAR (HQSAR) method was employed to find a quantitative relationship between recovery time and molecular structures for class I antiarrhythmics. We also developed a pharmacophore model by using the DIStance COmparison (DISCO) method. This model provided the superposition...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2000-05, Vol.503 (1), p.113-129
Main Authors: Borosy, A.P., Keserű, K., Pénzes, I., Mátyus, P.
Format: Article
Language:English
Subjects:
Class I antiarrhythmics
CoMFA
DISCO
HQSAR
Recovery kinetics
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Summary:The newly developed Hologram QSAR (HQSAR) method was employed to find a quantitative relationship between recovery time and molecular structures for class I antiarrhythmics. We also developed a pharmacophore model by using the DIStance COmparison (DISCO) method. This model provided the superposition rule for a Comparative Molecular Field Analysis (CoMFA). Both the CoMFA and HQSAR procedures resulted in models with acceptable statistical parameters. Predictive ability of the models was also tested by a separate set of compounds, and the performance of both procedures proved to be acceptable, and comparable to a neural network analysis.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(99)00367-X