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Citation: Zhou Jia-Ju, Xu Zhi-Hong, Yan Xin-Jian, Sun Dun-Ming, Cao Ling-Xiao, Wang Hong. Structural Frame Model with Numerical Representation of 2D Molecular Information and its Application[J]. Acta Physico-Chimica Sinica, ;1993, 9(01): 41-49. doi: 10.3866/PKU.WHXB19930108 shu

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

1.
Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080

Received Date: 11 August 1990
Available Online: 15 February 1993

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.
...
- Stucture-Activity Relationship; Processing of structural information; Herbicides; Sulfonylurea
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