6533b82efe1ef96bd129263f

RESEARCH PRODUCT

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

I. Rı́os-santamarinaC. CalabuigJorge GalvezRamón García-domenechL. Del CastilloA Catalá

subject

AntifungalQuantitative structure–activity relationshipmedicine.drug_classStereochemistryChemistryCondensed Matter PhysicsLinear discriminant analysisBiochemistryDicationFormalism (philosophy of mathematics)Linear regressionmedicinePhysical and Theoretical ChemistryMolecular topologyActive group

description

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.

yearjournalcountryeditionlanguage
2003-04-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/s0166-1280(02)00740-6