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

• Communication • Previous Articles     Next Articles

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

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