SARS-CoV protease inhibitors design using virtual screening method from natural products libraries
文献类型：期刊论文
| 作者 | Liu, B; Zhou, JJ |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2005-04-15 |
| 卷号 | 26期号:5页码:484-490 |
| 关键词 | SARS virtual screening molecular docking marine natural products traditional Chinese medicines |
| ISSN号 | 0192-8651 |
| 其他题名 | J. Comput. Chem. |
| 中文摘要 | Two natural products databases, the marine natural products database (MNPD) and the traditional Chinese medicines database (TCMD), were used to find novel structures of potent SARS-CoV protease inhibitors through virtual screening. Before the procedure, the databases were filtered by Lipinski's ROF and Xu's extension rules. The results were analyzed by statistic methods to eliminate the bias in target-based database screening toward higher molecular weight compounds for enhancing the hit rate. Eighteen lead compounds were recommended by the screening procedure. They were useful for experimental scientists in prioritizing drug candidates and studying the interaction mechanism. The binding mechanism was also analyzed between the best screening compound and the SARS protein. (c) 2005 Wiley Periodicals, Inc. I Comput Chem 26: 484-490, 2005. |
| 英文摘要 | Two natural products databases, the marine natural products database (MNPD) and the traditional Chinese medicines database (TCMD), were used to find novel structures of potent SARS-CoV protease inhibitors through virtual screening. Before the procedure, the databases were filtered by Lipinski's ROF and Xu's extension rules. The results were analyzed by statistic methods to eliminate the bias in target-based database screening toward higher molecular weight compounds for enhancing the hit rate. Eighteen lead compounds were recommended by the screening procedure. They were useful for experimental scientists in prioritizing drug candidates and studying the interaction mechanism. The binding mechanism was also analyzed between the best screening compound and the SARS protein. (c) 2005 Wiley Periodicals, Inc. I Comput Chem 26: 484-490, 2005. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | AUTOMATED DOCKING ; SCORING FUNCTIONS ; CORONAVIRUS ; DATABASE ; PROTEINASE ; DISCOVERY ; LIGANDS ; DRUGS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000227628200008 |
| 公开日期 | 2013-10-25 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4249]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, B,Zhou, JJ. SARS-CoV protease inhibitors design using virtual screening method from natural products libraries[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2005,26(5):484-490. |
| APA | Liu, B,&Zhou, JJ.(2005).SARS-CoV protease inhibitors design using virtual screening method from natural products libraries.JOURNAL OF COMPUTATIONAL CHEMISTRY,26(5),484-490. |
| MLA | Liu, B,et al."SARS-CoV protease inhibitors design using virtual screening method from natural products libraries".JOURNAL OF COMPUTATIONAL CHEMISTRY 26.5(2005):484-490. |
入库方式： OAI收割
来源：过程工程研究所
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