Pocket-Based Drug Design: Exploring Pocket Space
文献类型：期刊论文
| 作者 | Zheng XL ; Gan LF ; Wang EK ; Wang J |
| 刊名 | aaps journal
 |
| 出版日期 | 2013 |
| 卷号 | 15期号:1页码:228-241 |
| 关键词 | PROTEIN-LIGAND-BINDING SMALL-MOLECULE BINDING STRUCTURAL BASIS TARGET FLEXIBILITY TRANSIENT POCKETS SITE PREDICTION NORMAL-MODES RAS PROTEIN IN-SILICO DRUGGABILITY |
| ISSN号 | 1550-7416 |
| 通讯作者 | wang ek |
| 中文摘要 | the identification and application of druggable pockets of targets play a key role in in silico drug design, which is a fundamental step in structure-based drug design. herein, some recent progresses and developments of the computational analysis of pockets have been covered. also, the pockets at the protein-protein interfaces (ppi) have been considered to further explore the pocket space for drug discovery. we have presented two case studies targeting the kinetic pockets generated by normal mode analysis and molecular dynamics method, respectively, in which we focus upon incorporating the pocket flexibility into the two-dimensional virtual screening with both affinity and specificity. we applied the specificity and affinity (spa) score to quantitatively estimate affinity and evaluate specificity using the intrinsic specificity ratio (isr) as a quantitative criterion. in one of two cases, we also included some applications of pockets located at the dimer interfaces to emphasize the role of ppi in drug discovery. this review will attempt to summarize the current status of this pocket issue and will present some prospective avenues of further inquiry. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000313017300021 |
| 公开日期 | 2014-04-18 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50415]  |
| 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 | Zheng XL,Gan LF,Wang EK,et al. Pocket-Based Drug Design: Exploring Pocket Space[J]. aaps journal,2013,15(1):228-241. |
| APA | Zheng XL,Gan LF,Wang EK,&Wang J.(2013).Pocket-Based Drug Design: Exploring Pocket Space.aaps journal,15(1),228-241. |
| MLA | Zheng XL,et al."Pocket-Based Drug Design: Exploring Pocket Space".aaps journal 15.1(2013):228-241. |
入库方式： OAI收割
来源：长春应用化学研究所
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