Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles

in this paper, the endpoint is the application of molecular topology to the search of QSAR relations into a group of dication-substituted carbazoles, furans and benzimidazoles, all showing antifungal activity against C albicans. Mathematical and statistical methods such as linear regression and discriminant analysis, are used to goal. The obtained results clearly show a high efficiency of the formalism on the prediction and classification of antifungal activity. 83% of the compounds showing MIC < 10 mug/ml (active group) are correctly classified, whilst 100% overall accuracy is achieved for those compounds, showing MIC > 100 mug/ml (inactive group). (C) 2003 Elsevier Science B.V. All rights reserved.