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学科主题: 计算机化学与化学信息学
题名: Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods
其他题名: Comparative study of Factor Xa inhibitors using molecular docking/SVM/HQSAR/3D-QSAR methods
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)
通讯作者: 姚建华 ; 范波涛
刊名: QSAR Comb. Sci.
发表日期: 2006
卷: 25, 期:1, 页:25-45
收录类别: SCI
部门归属: 中科院上海有机所; 巴黎第七大学
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.
语种: 英语
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WOS记录号: WOS:000235522400003
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23722
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
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.
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