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Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione.

Si H, Wang T, Zhang K, Duan YB, Yuan S, Fu A, Hu Z

Institute for Computational Science and Engineering, Qingdao University, Qingdao 266071, China. sihz03@126.com

A quantitative model was developed to predict the depletion percentage of glutathione (DPG) compounds by gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of compounds. The GEP method produced a nonlinear and five-descriptor quantitative model with a mean error and a correlation coefficient of 10.52 and 0.94 for the training set, 22.80 and 0.85 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones, better than those of the heuristic method.

Published 7 May 2007 in Anal Chim Acta, 591(2): 255-64.
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