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

The ChEMBL database in 2017

Anna Gaulton  1 , Anne Hersey  1 , Michał Nowotka  1 , A Patrícia Bento  1   2 , Jon Chambers  1 , David Mendez  1 , Prudence Mutowo  1 , Francis Atkinson  1 , Louisa J Bellis  1 , Elena Cibrián-Uhalte  1 , Mark Davies  1 , Nathan Dedman  1 , Anneli Karlsson  1 , María Paula Magariños  1   2 , John P Overington  1 , George Papadatos  1 , Ines Smit  1 , Andrew R Leach  3
Affiliations

The ChEMBL database in 2017

Anna Gaulton et al. Nucleic Acids Res. .

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.

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Figures

Figure 1.
Figure 1.
Examples of more complex queries that could be performed (e.g. using web services) by combining BioAssay Ontology, protein family and GO classifications.
Figure 2.
Figure 2.
Compound Report Card for Troglitazone showing mechanism of action, indication and withdrawal information (https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL408).
Figure 3.
Figure 3.
Metabolism scheme for Simvastatin (https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1064).
See this image and copyright information in PMC

References

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    1. Gaulton A., Bellis L.J., Bento A.P., Chambers J., Davies M., Hersey A., Light Y., McGlinchey S., Michalovich D., Al-Lazikani B., et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 2012;40:D1100–D1107. - PMC - PubMed
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