In this paper, the comparison of orthogonal descriptors and Leaps and Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps and Boun...In this paper, the comparison of orthogonal descriptors and Leaps and Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps and Bounds regression for the data set of nitrobenzenes used in this study. Leaps and Bounds regression can be used effectively for selection of variables in quantitative structure activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.展开更多
基金supported by National Natural Science Foundation of China (10471136 and 10671189)the Knowledge Innovation Program of the Chinese Academy of Sciences (KJCX3-SYW-S02)
文摘In this paper, the comparison of orthogonal descriptors and Leaps and Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps and Bounds regression for the data set of nitrobenzenes used in this study. Leaps and Bounds regression can be used effectively for selection of variables in quantitative structure activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.
