A novel QSAR approach in modeling antifungal activity of some 5- or 6-methyl-2-substituded benzoxazoles/ benzimidazoles against C. albicans using molecular descriptors
Cristina D. Moldovan, Adina Costescu, Gabriel P. Katona, Mircea Vasile Diudea · 2008
A quantitative structure-activity relationship (QSAR) is a mathematical model that relates a series of molecular structures to a biological activity. A new approach, called prediction, is used to model the antifungal activity against C. albicans of a set of 25 molecules, derivatives of 5-or 6-methyl-2-substituded benzoxazole/benzimidazole. The direct prediction approach, here proposed, builds up similarity clusters for each molecule in the test set and makes predictions in the so obtained more congeneric subsets. The results are compared with those reported in literature.