| GPCR配体药效团数据库的构建 |
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| 引用本文： | 许哲军,程飞雄,孙宪强,程建昕,刘桂霞,唐赟. GPCR配体药效团数据库的构建[J]. 华东理工大学学报(自然科学版), 2011, 37(2) |
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| 作者姓名： | 许哲军 程飞雄 孙宪强 程建昕 刘桂霞 唐赟 |
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| 作者单位： | 华东理工大学药学院药物科学系,上海,200237 |
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| 摘 要： | G蛋白偶联受体(GPCR)是人体内一类重要的药物作用靶标.针对GPCR配体进行了较全面的药效团模拟研究,有效地整合针对GPCR进行药物发现研究的数据,并构建了相应的药效团数据库.收集并构建了GPCR的8个大类17个亚型的不同配体共110个药效团模型,作为GPCR配体药效团数据库的首批数据.通过统计分析发现:87%GPCR配体药效团中含有疏水性基团(Hydrophobic,HY),66%包含芳香性基团(Ring aromatic,RA),45%含有正离子基团(Positive ions,PI),GPCR药效团数据库的建立极大地方便了开发设计新的具有选择性的GPCR配体.
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| 关 键 词： | 药效团 数据库 G蛋白偶联受体 |
Development of Pharmacophore Database for GPCR Ligands |
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| XU Zhe-jun,CHENG Fei-xiong,SUN Xian-qiang,CHENG Jian-xin,LIU Gui-xia,TANG Yun. Development of Pharmacophore Database for GPCR Ligands[J]. Journal of East China University of Science and Technology, 2011, 37(2) |
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| Authors: | XU Zhe-jun CHENG Fei-xiong SUN Xian-qiang CHENG Jian-xin LIU Gui-xia TANG Yun |
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| Affiliation: | XU Zhe-jun,CHENG Fei-xiong,SUN Xian-qiang,CHENG Jian-xin,LIU Guixia,TANG Yun(Department of Pharmaceutical Sciences,School of Pharmacy,East China University of Science and Technology,Shanghai 200237,China) |
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| Abstract: | GPCR(G-protein coupled receptors) superfamily is one of the most important drug targets in human body.Comprehensive GPCR ligands pharmacophore modelings studies were performed and global pharmacophore models database were constructed by integrating amply reported GPCR ligand data.In this paper,a pharmacophore database called GPCR_PharmDB,which contains 110 records covering 8 GPCR families and 17 subset GPCR,was constructed.The methods to format and verify the collected pharmacophore models were also discuss... |
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| Keywords: | pharmacophore database GPCR ligands |
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