title: The ChEMBL database in 2017.
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.
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Anna
authors.initials: A
authors.lastname: Gaulton
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Anne
authors.initials: A
authors.lastname: Hersey
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Michał
authors.initials: M
authors.lastname: Nowotka
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.|Open Targets, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: A Patrícia
authors.initials: AP
authors.lastname: Bento
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Jon
authors.initials: J
authors.lastname: Chambers
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: David
authors.initials: D
authors.lastname: Mendez
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Prudence
authors.initials: P
authors.lastname: Mutowo
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Francis
authors.initials: F
authors.lastname: Atkinson
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Louisa J
authors.initials: LJ
authors.lastname: Bellis
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Elena
authors.initials: E
authors.lastname: Cibrián-Uhalte
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Mark
authors.initials: M
authors.lastname: Davies
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Nathan
authors.initials: N
authors.lastname: Dedman
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Anneli
authors.initials: A
authors.lastname: Karlsson
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.|Open Targets, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: María Paula
authors.initials: MP
authors.lastname: Magariños
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: George
authors.identifier: 0000-0002-8314-7061
authors.initials: G
authors.lastname: Papadatos
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Ines
authors.initials: I
authors.lastname: Smit
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK arl@ebi.ac.uk.
authors.forename: Andrew R
authors.initials: AR
authors.lastname: Leach
mesh_terms: D019295:Computational Biology / Q000379:methods; D000069601:Crop Protection; D062126:Databases, Chemical; D030561:Databases, Nucleic Acid; D055808:Drug Discovery; D063990:Gene Ontology; D006801:Humans; D058977:Molecular Sequence Annotation; D010600:Pharmacology / Q000379:methods; D057386:Search Engine; D014584:User-Computer Interface; D064878:Web Browser