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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry