Chemometric QSAR studies of antifungal azoxy compounds

Abstract

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.

A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors

“…The electronegativity of a chemical group is related to both its hydrophobic property and its ability to form hydrogen bonds with surrounding molecules, and it is usually considered a very important factor for describing biological system properties [21,27,28]. Volume is a direct measure of the steric hindrance effect of a functional group.…”

GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists

“…PLS has been widely employed to solve a multivariate calibration in analytical chemistry 16 and the multivariate structure-activity relationships in QSAR. 17,18 The PLS model is derived in a principal component-like expression. 19 The independent variables (X) and dependent variable (y) are modeled by a latent variable t. The X and y blocks are where X h and y j are the corresponding means; p h and q h are the loading for the X and y blocks in the hth component, respectively; E and f are model residuals of X and y, respectively.…”

“…PLS was employed as a statistical method for the evaluation of fitness in the GA scheme. PLS has been widely employed to solve a multivariate calibration in analytical chemistry 16 and the multivariate structure-activity relationships in QSAR. , …”

Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities

“…Since a dimension of each component is one, the problems of correlation and limited compounds can be circumvented. Applications of the PLS method in QSAR have been much increased, and many successful PLS models have been obtained. , …”

“…Applications of the PLS method in QSAR have been much increased, and many successful PLS models have been obtained. 5,6 Although the PLS method is useful, its major restriction is that only linear relation can be extracted from the data. Since many structure-activity data are inherently nonlinear in nature, it is desirable to have a flexible method which can model any nonlinear relations.…”