Presented here are several data sets that gather information collected from the labels of the FDA approved drugs: their molecular structures and those of the described active metabolites, their associated pharmacokinetics and pharmacodynamics data, and the history of their marketing authorization by the FDA. To date, 1852 chemical structures have been identified with a molecular weight less than 2000 of which 492 are or have active metabolites. To promote the sharing of data, the original web server was upgraded for browsing the database and downloading the data sets (http://chemoinfo.ipmc.cnrs.fr/edrug3d). It is believed that the multidimensional chemistry-oriented collections are an essential resource for a thorough analysis of the current drug chemical space. The data sets are envisioned as being used in a wide range of endeavors that include drug repurposing, drug design, privileged structures analyses, structure–activity relationship studies, and improving of absorption, distribution, metabolism, and elimination predictive models.

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代表FDA批准药物的结构和实验性质的数据集

这里提供了一些数据集，这些数据集收集了从FDA批准药品标签中收集的信息：其分子结构和所描述的活性代谢物的分子结构，相关的药代动力学和药效学数据，以及由FDA批准其销售的历史。迄今为止，已鉴定出1852个分子量小于2000的化学结构，其中492个具有或具有活性代谢物。为了促进数据共享，已对原始Web服务器进行了升级，以浏览数据库和下载数据集（http://chemoinfo.ipmc.cnrs.fr/edrug3d）。据信，面向多维化学的馆藏是彻底分析当前药物化学空间的重要资源。