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STRUCTURAL FRAME MODEL WITH NUMERICAL REPRESENTATION OF 2D MOLECULAR INFORMATION AND ITS APPLICATION
Alternative TitleActa Phys.-Chim. Sin.
Zhou Jiaju; Xu Zhihong; Yan Xinjian; Sun Dunming; Cao Lingxiao; Wang Hong
1993
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume9Issue:1Pages:41-49
AbstractIn 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. The activity classification results of 55 sulfonyl urea compounds for variety of target plants (total of 28 systems) give out 24 correct classified systems among the total 28 systems. The successful rate of systems is 26%. For compounds in a system, the correct rate is more than 87%. In order to check the stability and reliability of predictions of SFM method, computer tests on activity predictions are performed, using the leave-N-out approach (N=5). The average correct rate of prediction is 81%. These results show the new method is stable and reliable.; 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).
KeywordStructure-activity Relationship Processing Of Structural Information Herbicides Sulfonylurea
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB19930108
URL查看原文
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000207577300008
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Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/7989
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhou Jiaju,Xu Zhihong,Yan Xinjian,et al. STRUCTURAL FRAME MODEL WITH NUMERICAL REPRESENTATION OF 2D MOLECULAR INFORMATION AND ITS APPLICATION[J]. ACTA PHYSICO-CHIMICA SINICA,1993,9(1):41-49.
APA Zhou Jiaju,Xu Zhihong,Yan Xinjian,Sun Dunming,Cao Lingxiao,&Wang Hong.(1993).STRUCTURAL FRAME MODEL WITH NUMERICAL REPRESENTATION OF 2D MOLECULAR INFORMATION AND ITS APPLICATION.ACTA PHYSICO-CHIMICA SINICA,9(1),41-49.
MLA Zhou Jiaju,et al."STRUCTURAL FRAME MODEL WITH NUMERICAL REPRESENTATION OF 2D MOLECULAR INFORMATION AND ITS APPLICATION".ACTA PHYSICO-CHIMICA SINICA 9.1(1993):41-49.
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分子二维结构信息数值化的结构框架模型法及(488KB) 限制开放CC BY-NC-SAApplication Full Text
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