Chemometric QSAR studies of antifungal azoxy compounds

Quantitative structure-activity relationships (QSARs) for 16 azoxy compounds with antifungal activity have been studied by the combined approach of a partial least-squares method and factorial design. The PLS model equation suggested the structural requirements of two substituents. R1 and R2, for the antifungal activity. The sterically bulky and hydrophobic R1 substituents and electron-withdrawing R2 substituents are favorable for the activity. We propose candidate compounds which are more potent than the compounds based on QSAR data. In this study, we show that the chemometric approach is a powerful tool for QSAR studies and drug design.