Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs
ACS Med. Chem. Lett., 2018, 9 (3), pp 204–209
DOI: 10.1021/acsmedchemlett.7b00462
Publication Date (Web): January 29, 2018
Copyright © 2018 American Chemical Society
*E-mail: douguet@ipmc.cnrs.fr.
Abstract
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.
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsmedchemlett.7b00462.
- Table S1 comparing the different databases and data sets (PDF)
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