Applications of the Method of Three-dimensional Projection of a Molecule in Quantitative Structure-activity Relationship of Phenol Derivatives

Abstract

Abstract: Five variables for phenol derivatives were calculated by molecular projection in three-dimensional space, which were combined with eight quantum-chemical parameters and three Am indices. These variables were selected by using leaps-and-bounds regression analysis. Multiple linear regression analysis and artificial neural networks were performed, and the results obtained by using artificial neural networks are superior than that obtained by using multiple linear regression.

Key words: Phenols, QSAR, Three-dimensional projection, Multiple linear regression analysis, Artificial neural network

CLC Number:

O641

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ZHANG Qing-You, XU Lu . Applications of the Method of Three-dimensional Projection of a Molecule in Quantitative Structure-activity Relationship of Phenol Derivatives[J]. Chem. J. Chinese Universities, 2002, 23(11): 2125.

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Applications of the Method of Three-dimensional Projection of a Molecule in Quantitative Structure-activity Relationship of Phenol Derivatives

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