Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship

Abstract

Abstract: In this article, generalized torsion angles of derivatives of 1-[(2- hydroxyethoxy)methyl]-6-(phenylthio)thymine(HEPT) were calculated, which include abundant three-dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.

Key words: QSAR, Generalized torsion angles, Molecular similarity, Multiple linear regression, Artificial neural network

CLC Number:

O657

TrendMD:

ZHANG Qing-You, XU Lu, ZHANG Wen-Jun . Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship[J]. Chem. J. Chinese Universities, 2002, 23(6): 1053.

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Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship

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