Chemical environment code and measure of molecular similarity
文献类型：期刊论文
| 作者 | Xu L ; Yang JA |
| 刊名 | computers & chemistry
 |
| 出版日期 | 1998 |
| 卷号 | 22期号:5页码:393-398 |
| 关键词 | INDEXES FILES |
| ISSN号 | 0097-8485 |
| 通讯作者 | xu l |
| 中文摘要 | a new scheme for the code of chemical environments of compounds is described in this paper, and three molecular similarity methods have been used to select nearest neighbors from four different types of probe compounds. one of the methods is based on the c-13 nmr spectra. the second method is based on the code of chemical environments and molecular topological index a(x). the third approach, i.e. the tanimoto coefficient, is also based on the code of chemical environments, but not to use the topological index. five nearest neighbors for each probe compound using these three molecular similarity methods were determined and taken from the database of 7309 structures. the results indicate that the scheme of the chemical environment code and the method for similarity measure of intermolecules suggested in this study are reasonable. (c) 1998 published by elsevier science ltd. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000076390700006 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/22685]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xu L,Yang JA. Chemical environment code and measure of molecular similarity[J]. computers & chemistry,1998,22(5):393-398. |
| APA | Xu L,&Yang JA.(1998).Chemical environment code and measure of molecular similarity.computers & chemistry,22(5),393-398. |
| MLA | Xu L,et al."Chemical environment code and measure of molecular similarity".computers & chemistry 22.5(1998):393-398. |
入库方式： OAI收割
来源：长春应用化学研究所
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