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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。
High throughput screening of drug structure databases to aid drug design. This article obtains the chemical structure information of 4,886 drugs from the DrugBank database and establishes a free on-line analysis platform of chemical structure of drugs. Based on the Tanimoto coefficient, the similarity matrix of the chemical structure of every two drugs was calculated in advance as background data to improve the speed of high-throughput drug structure analysis. This platform realizes the functions of generic names, search of trade names and aliases, search and similarity search of drug chemical structures and the visualization of clustering analysis. The application of this system further validates the conclusion that the chemical structures associated with the same target protein are more similar. The system is accessible through Drug and Disease at http://122.70.220.99/bme.