Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (01): 41-49.doi: 10.3866/PKU.WHXB19930108
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Zhou Jia-Ju; Xu Zhi-Hong; Yan Xin-Jian; Sun Dun-Ming; Cao Ling-Xiao; Wang Hong
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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
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 Phys. -Chim. Sin., 1993, 9(01): 41-49.
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URL: http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB19930108
http://www.whxb.pku.edu.cn/EN/Y1993/V9/I01/41
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