Applications of the Periphery of Projection in Studies of the Quantitative Structure-activity Relationship of Nitrobenzenes

Abstract

Abstract: In this paper, the periphery of projection of a molecule is described based on three-dimensional projection, and the new invariable was used for quantitative structure-activity relationship studies. Much better results were obtained, if Am indexes, indicated index and quantum-chemical parameters were combined with the new index. If on the new parameter, periphery of projection of a molecule, the correlation coefficient is 0.939; whereas the correlation coefficient is 0.954 because the addition of the new index. Artificial neural networks were performed to predict the toxicity of nitrobenzenes, and the satisfactory result, the correlation coefficient of 0.986, were achieved.

Key words: Nitrobenzenes, QSAR, Periphery of projection, Multiple linear regression, Artificial neural networks

CLC Number:

O652.7

TrendMD:

ZHANG Qing-You, QI Yu-Hua, WANG Jun, LUO Cao-Cao, XU Lu. Applications of the Periphery of Projection in Studies of the Quantitative Structure-activity Relationship of Nitrobenzenes[J]. Chem. J. Chinese Universities, 2004, 25(4): 622.

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Applications of the Periphery of Projection in Studies of the Quantitative Structure-activity Relationship of Nitrobenzenes

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