用于结构信息数值化的电负性拓扑指数方法

doi:10.3866/PKU.WHXB19950903

Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (09): 777-780.doi: 10.3866/PKU.WHXB19950903

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Electronegativity Topologic Index—A New Method for Numerization of Structural Information

Zhou Jia-Ju, Xie Gui-Rong, Xie Qian, Sun Hong-Mei, Feng Jun, Xu Zhi-Hong

Laboratory of Computer Chemistry,Institute of Chemical Metallurgy,Chinese Academy of Sciences,Beijing 100080

Received:1995-05-17 Revised:1995-06-29 Published:1995-09-15
Contact: Zhou Jia-Ju

Abstract

Abstract:

Electronegativity topologic index (ETI) method has been proposed for the numerization of structural information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state term used in the E-state model. The ETI method can be used for direct description of molecular structure information in atom level. Application example showed that the ETI method in combination with artificial neural network and regression to build QSAR model was suitable for some systems.

Key words: Numerization of structural information, ETI, ANN, QSAR

Zhou Jia-Ju, Xie Gui-Rong, Xie Qian, Sun Hong-Mei, Feng Jun, Xu Zhi-Hong. Electronegativity Topologic Index—A New Method for Numerization of Structural Information[J].Acta Phys. -Chim. Sin., 1995, 11(09): 777-780.

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Electronegativity Topologic Index—A New Method for Numerization of Structural Information

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