3D QSAR study of class I antiarrhythmics

The newly developed Hologram QSAR (HQSAR) method was employed to find a qua ntitative relationship between recovery time and molecular structures for c lass I antiarrhythmics. We also developed a pharmacophore model by using th e 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 stat istical parameters. Predictive ability of the models was also tested by a s eparate set of compounds, and the performance of both procedures proved to be acceptable, and comparable to a neural network analysis. (C) 2000 Elsevi er Science B.V. All rights reserved.