Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles
| Autor: | I. Rı́os-Santamarina, C. Calabuig, Jorge Galvez, Ramón García-Domenech, L. Del Castillo, A Catalá |
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| Rok vydání: | 2003 |
| Předmět: |
Antifungal
Quantitative structure–activity relationship medicine.drug_class Stereochemistry Chemistry Condensed Matter Physics Linear discriminant analysis Biochemistry Dication Formalism (philosophy of mathematics) Linear regression medicine Physical and Theoretical Chemistry Molecular topology Active group |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 624:97-107 |
| ISSN: | 0166-1280 |
| DOI: | 10.1016/s0166-1280(02)00740-6 |
| Popis: | In this paper, the endpoint is the application of molecular topology to the search of QSAR relations into a group of dicationsubstituted 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 mg/ml (active group) are correctly classified, whilst 100% overall accuracy is achieved for those compounds showing MIC . 100 mg/ml (inactive group). q 2003 Elsevier Science B.V. All rights reserved. |
| Databáze: | OpenAIRE |
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