Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (01): 41-49.doi: 10.3866/PKU.WHXB19930108

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Structural Frame Model with Numerical Representation of 2D Molecular Information and its Application

Zhou Jia-Ju; Xu Zhi-Hong; Yan Xin-Jian; Sun Dun-Ming; Cao Ling-Xiao; Wang Hong   

  1. Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080
  • Received:1990-08-11 Revised:1992-02-25 Published:1993-02-15
  • Contact: Zhou Jia-Ju

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Abstract: In the researches of the Quantitative Structure-Activity Relationship, one of the difficult problems is the representation and the extraction of molecule structural informations.In order to solve this problem generally, authors propose a numerical representation method of molecule structural factors——Structural Frame Model method(SFM).
First, a model for describing molecule structural factors is defined on a set of compounds being studied. In the set of compounds, there must be a common mole-cular backbone. From the model definitions, the factors reflecting the differences of molecular structures can be completely extracted.
Then the whole topological strcuture information can be transfered to a numerical matrix.
...

Key words: Stucture-Activity Relationship, Processing of structural information, Herbicides, Sulfonylurea