Journal
ACS MEDICINAL CHEMISTRY LETTERS
Volume 9, Issue 3, Pages 204-209Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsmedchemlett.7b00462
Keywords
FDA-approved drugs; active metabolites; pharmacokinetics; pharmacodynamics; data sets; structure activity relationships; cheminformatics
Categories
Funding
- Centre National de la Recherche Scientifique (CNRS)
- Institut National de la Sante et de la Recherche Medicale (Inserm)
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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 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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