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| Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor | |
| Alternative Title | Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor |
| XU YONG; Zhang T(张涛); Chen MB(陈敏伯) | |
| 2009 | |
| Source Publication | Bioorg. Med. Chem. Lett.
 |
| ISSN | 0960-894X |
| Volume | 19Issue:2Pages:393-396 |
| Abstract | AL-438 is a selective and dissociated GR (glucocorticoid receptor) agonist. In this letter, the binding mode of AL-438 to GR is predicted by using multiple computational methods including 3D-QSAR, molecular docking and molecular dynamics simulation. This provides a guideline for rational design of novel and dissociated nonsteroidal GR ligand. (C) 2008 Elsevier Ltd. All rights reserved. |
| Subject Area | 计算机化学与化学信息学 |
| Department | Van Andel Res Inst; 中国科学院上海有机化学研究所 |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000261908900023 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sioc.ac.cn/handle/331003/27767 |
| Collection | 上海有机化学研究所 |
| Corresponding Author | Zhang T(张涛) |
| Recommended Citation GB/T 7714 | XU YONG,Zhang T,Chen MB. Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor[J]. Bioorg. Med. Chem. Lett.,2009,19(2):393-396. |
| APA | XU YONG,张涛,&陈敏伯.(2009).Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor.Bioorg. Med. Chem. Lett.,19(2),393-396. |
| MLA | XU YONG,et al."Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor".Bioorg. Med. Chem. Lett. 19.2(2009):393-396. |
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| 2009021.pdf（754KB） | 开放获取 | -- | Application Full Text | |||
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