Potential of Eigen Value Method to the Study on Structure‐antioxidant Activity Relationship

Abstract

AbstractAntioxidants 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.