Selection for variables in quantitative structure-activity/property relationship studies - Comparison between methods of orthogonal descriptors and leaps-and-bounds regression analysis

In this paper, the comparison of orthogonal descriptors and Leaps-and-Bound s regression analysis is performed. The results obtained by using orthogona l descriptors are better than that obtained by using Leaps-and-Bounds regre ssion for the data set of nitrobenzenes used in this study. Leaps-and-Bound s regression can be used effectively for selection of variables in quantita tive structure-activity/property relationship(QSAR/QSPR) studies. Consequen tly, orthogonalisation of descriptors is also a good method for variable se lection for studies on QSAR/QSPR.