物理化学学报 >> 1995, Vol. 11 >> Issue (09): 777-780.doi: 10.3866/PKU.WHXB19950903

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用于结构信息数值化的电负性拓扑指数方法

周家驹, 谢桂荣, 谢前, 孙红梅, 冯军, 许志宏   

  1. 中国科学院化工业紧缩计算机化学开放实验室，北京 100080
  • 收稿日期:1995-05-17 修回日期:1995-06-29 发布日期:1995-09-15
  • 通讯作者: 周家驹

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   

  1. 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

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关键词: 结构信息数值化, 电负性拓扑指数, 人工神经网络, 定量结构活性关系

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