QSPR models for half-wave reduction potential of steroids: a comparative study between feature selection and feature extraction from subsets of or entire set of descriptors.

Steroids are widely distributed in nature and are found in plants, animals, and fungi in abundance. A data set consists of a diverse set of steroids have been used to develop quantitative structure-electrochemistry relationship (QSER) models for their half-wave reduction potential. Modeling was established by means of multiple linear regression (MLR) and principle component regression (PCR) analyses. In MLR analysis, the QSPR models were constructed by first grouping descriptors and then stepwise selection of variables from each group (MLR1) and stepwise selection of predictor variables from the pool of all calculated descriptors (MLR2). Similar procedure was used in PCR analysis so that the principal components (or features) were extracted from different group of descriptors (PCR1) and from entire set of descriptors (PCR2). The resulted models were evaluated using cross-validation, chance correlation, application to prediction reduction potential of some test samples and accessing applicability domain. Both MLR approaches represented accurate results however the QSPR model found by MLR1 was statistically more significant. PCR1 approach produced a model as accurate as MLR approaches whereas less accurate results were obtained by PCR2 approach. In overall, the correlation coefficients of cross-validation and prediction of the QSPR models resulted from MLR1, MLR2 and PCR1 approaches were higher than 90%, which show the high ability of the models to predict reduction potential of the studied steroids.