3D QSAR study of class I antiarrhythmics

A. P. Borosy, K. Keseru, I. Pénzes, P. Mátyus

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

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. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)113-129
Number of pages17
JournalJournal of Molecular Structure: THEOCHEM
Volume503
Issue number1-2
DOIs
Publication statusPublished - May 9 2000

Fingerprint

Quantitative Structure-Activity Relationship
Holograms
network analysis
Electric network analysis
Molecular Structure
Molecular structure
molecular structure
recovery
Neural networks
Recovery

Keywords

  • Class I antiarrhythmics
  • CoMFA
  • DISCO
  • HQSAR
  • Recovery kinetics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

3D QSAR study of class I antiarrhythmics. / Borosy, A. P.; Keseru, K.; Pénzes, I.; Mátyus, P.

In: Journal of Molecular Structure: THEOCHEM, Vol. 503, No. 1-2, 09.05.2000, p. 113-129.

Research output: Contribution to journalArticle

Borosy, A. P. ; Keseru, K. ; Pénzes, I. ; Mátyus, P. / 3D QSAR study of class I antiarrhythmics. In: Journal of Molecular Structure: THEOCHEM. 2000 ; Vol. 503, No. 1-2. pp. 113-129.
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