摘要
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.
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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第7期1134-1136,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金 (批准号 :2 96 770 16 )
