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Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954. doi: 10.1093/nar/gkw1074. Epub 2016 Nov 28.

The ChEMBL database in 2017.

Author information

1
European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
2
Open Targets, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
3
European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK arl@ebi.ac.uk.

Abstract

ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated. These include the annotation of assays and targets using ontologies, the inclusion of targets and indications for clinical candidates, addition of metabolic pathways for drugs and calculation of structural alerts. The ChEMBL data can be accessed via a web-interface, RDF distribution, data downloads and RESTful web-services.

PMID:
27899562
PMCID:
PMC5210557
DOI:
10.1093/nar/gkw1074
[Indexed for MEDLINE]
Free PMC Article

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