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    叶浩, 唐凯临, 李亦学. 基于分子指纹相似性的药物-药物网络[J]. 华东理工大学学报(自然科学版), 2012, (3): 301-306.
    引用本文: 叶浩, 唐凯临, 李亦学. 基于分子指纹相似性的药物-药物网络[J]. 华东理工大学学报(自然科学版), 2012, (3): 301-306.
    YE Hao, TANG Kai-lin, LI Yi-xue. Drug-Drug Network Based on Similarity of Molecular Fingerprint[J]. Journal of East China University of Science and Technology, 2012, (3): 301-306.
    Citation: YE Hao, TANG Kai-lin, LI Yi-xue. Drug-Drug Network Based on Similarity of Molecular Fingerprint[J]. Journal of East China University of Science and Technology, 2012, (3): 301-306.

    基于分子指纹相似性的药物-药物网络

    Drug-Drug Network Based on Similarity of Molecular Fingerprint

    • 摘要: 根据分子指纹相似性构建了FDA批准的小分子药物的药物药物网络,结合药物ATC分类系统中定义的药物治疗功能信息,提出了一种基于网络的药物功能预测方法。预测了1 277个药物治疗功能关系对,其中有59.44%得到了文献的证实;337个已知ATC分类的药物(占ATC药物的55.89%)的预测功能与已知功能相符;那些尚未有文献支持的药物治疗功能关系对,很可能暗示了药物潜在的新功能。

       

      Abstract: We built a network of FDAapproved small drugs, according to the similarity of molecular fingerprint. With the therapeutic function indicated in drug ATC classification system, we propose a method to predict the new function of drugs based on the drugdrug network. 1 277 Drugtherapeutic function pairs were predicted, about 59.44% of them were supported by scientific literatures. Predicted functions of 55.89% drugs with known ATC code were wellmatched with their approved therapeutic function. While, the unmathed drugtherapeutic pairs may indicate new functions of drugs.

       

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