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Potential of Eigen Value Method to the Study on Structure‐antioxidant Activity Relationship
Author(s) -
DeXin Kong,
Tao Jiang,
HuaShi Guan
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200590816
Subject(s) - quantitative structure–activity relationship , chemistry , antioxidant , meaning (existential) , biochemical engineering , antioxidant capacity , value (mathematics) , biological system , stereochemistry , machine learning , organic chemistry , psychology , computer science , engineering , psychotherapist , biology
Antioxidants are of great interest because of their involvement in many important biological and industrial processes. It is meaningful to study their structure‐antioxidant activity relationship (SAAR) and design novel, efficient and low‐toxicity antioxidant. In this paper, Eigen Value Analysis (EVA), a 3‐dimensional quantitative structure activity relationship (3‐D QSAR) method, was employed to study antioxidant SAAR. Significant relational models were obtained with all the PLS cross‐validate $q^{2}_{cv} $ values being larger than 0.5, meaning that the models have sound predictive power. Compared with other QSAR methods, EVA possesses several advantages, especially that it does not need alignment. It should be believed that EVA will be an efficient approach to SAAR.