| 药物化学结构在线分析系统 |
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| 引用本文： | 王志刚,陈鑫,谢丽芳,彭屹,张正国.药物化学结构在线分析系统[J].药物生物技术,2012(2):153-155. |
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| 作者姓名： | 王志刚 陈鑫 谢丽芳 彭屹 张正国 |
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| 作者单位： | 中国医学科学院基础医学研究所,北京协和医学院基础学院;中国医学科学院信息中心 |
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| 基金项目： | 国家科技支撑计划课题(No.2008BAI52B02);国家科技部科技基础性工作专项(No.2006FY110300);国家自然科学基金(No.30800241) |
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| 摘 要： | 高通量的筛选药物结构数据库,可以辅助药物设计。该文从DrugBank数据库获取4 886种药物的化学结构信息,建立了一个免费的在线药物化学结构分析平台。基于Tanimoto系数预先计算了药物两两化学结构相似性矩阵作为后台数据,从而提高了高通量药物结构分析的速度。该平台实现了药物通用名、商品名和别名的检索,药物化学结构相似性搜索查看及其聚类分析可视化的功能。应用该系统进一步验证了与相同靶蛋白关联的药物,其化学结构更相似的结论。本文系统可通过http://122.70.220.99/bme的Drug and Disease访问。
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| 关 键 词： | 药物筛选 结构 相似性 在线 |
An Online System for Drug Chemical Structure Analysis |
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| WANG Zhi-gang,CHEN Xin,XIE Li-fang,PENG Yi,ZHANG Zheng-guo.An Online System for Drug Chemical Structure Analysis[J].Pharmaceutical Biotechnology,2012(2):153-155. |
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| Authors: | WANG Zhi-gang CHEN Xin XIE Li-fang PENG Yi ZHANG Zheng-guo |
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| Institution: | 1(1.Institute of Basic Medical Science,Chinese Academy of Medical Science,Peking Union Medical College,Beijing 100005,China;2.Information Center,Chinese Academy of Medical Science,Beijing 100009,China) |
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| Abstract: | High-throughput screening of drug structure databases can assist drug design.In this paper,the information of 4886 drugs’ chemical structure from DrugBank database was abtained and a free online platform for analysis of the chemical structure of drugs was built.Drug pairs similarity matrix was pre-calculated and stored in system background.This makes high-throughput drug structure analysis much faster.Drugs’ generic name,commercial names and alias can be searched in this platform.Drugs that have similar structure to the specific drug can be retrieved.Drug clustering can be visualized.Using this system,the drugs target to same protein is more similar in chemical structure which may be validated.This online system can be called ’Drug and Disease’ at http://122.70.220.99/bme. |
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| Keywords: | Drug screening Structure Similarity Online |
| 本文献已被 CNKI 等数据库收录！ |
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