Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods
文献类型：期刊论文
| 作者 | Sun J(孙晶) ; Chen HF(陈海峰) ; Xia HR(夏海蓉) ; Yao JH(姚建华) ; Fan BT(范波涛) |
| 刊名 | QSAR Comb. Sci.
 |
| 出版日期 | 2006 |
| 卷号 | 25期号:1页码:25-45 |
| ISSN号 | 1611-020X |
| 其他题名 | Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods |
| 通讯作者 | 姚建华 ; 范波涛 |
| 英文摘要 | The binding modes of a group of Factor Xa (fXa) inhibitors were studied using FlexX CoMFA, CoMSIA, HQSAR and SVM models for inhibition potency were constructed with the conformers obtained from the molecular docking. 3D-QSAR models for oral biovailability were also constructed with the subset inhibitors. The results show that these models possess good prediction ability. The influence of substituents for the activity and oral bioavailability were explored by comparing the constructed 3D-QSAR models. We found that some substituents have consistent effects on inhibition potency and oral bioavailablity, but some have inconsistent effects. We observed equally that the different methods involved in this study, such as molecular docking, SVM, HQSAR and 3D-QSAR models, could be used not only for the prediction, but they are also complementary each to other. They are helpful for better understanding the interaction mechanism between inhibitors and fXa receptor. |
| 学科主题 | 计算机化学与化学信息学 |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1002/qsar.200530115 |
| 语种 | 英语 |
| WOS记录号 | WOS:000235522400003 |
| 公开日期 | 2013-03-11 |
| 源URL | [http://202.127.28.38/handle/331003/23722]  |
| 专题 | 上海有机化学研究所_计算机化学与化学信息学研究室 |
| 推荐引用方式 GB/T 7714 | Sun J,Chen HF,Xia HR,et al. Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods[J]. QSAR Comb. Sci.,2006,25(1):25-45. |
| APA | 孙晶,陈海峰,夏海蓉,姚建华,&范波涛.(2006).Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods.QSAR Comb. Sci.,25(1),25-45. |
| MLA | 孙晶,et al."Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods".QSAR Comb. Sci. 25.1(2006):25-45. |
入库方式： OAI收割
来源：上海有机化学研究所
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