QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds

Abstract

The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure-activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with R2 = 0.788, F = 47.140, s2 = 0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software. © 2008 Elsevier Ltd. All rights reserved.