STRUCTURAL FRAME MODEL WITH NUMERICAL REPRESENTATION OF 2D MOLECULAR INFORMATION AND ITS APPLICATION
文献类型：期刊论文
| 作者 | Zhou Jiaju; Xu Zhihong; Yan Xinjian; Sun Dunming; Cao Lingxiao; Wang Hong |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1993 |
| 卷号 | 9期号:1页码:41-49 |
| 关键词 | Structure-Activity Relationship Processing of structural information Herbicides Sulfonylurea |
| ISSN号 | 1000-6818 |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | 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. 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. |
| 英文摘要 | 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). |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000207577300008 |
| 公开日期 | 2014-03-14 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/7989]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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