title: Activity, assay and target data curation and quality in the ChEMBL database.
abstract: The emergence of a number of publicly available bioactivity databases, such as ChEMBL, PubChem BioAssay and BindingDB, has raised awareness about the topics of data curation, quality and integrity. Here we provide an overview and discussion of the current and future approaches to activity, assay and target data curation of the ChEMBL database. This curation process involves several manual and automated steps and aims to: (1) maximise data accessibility and comparability; (2) improve data integrity and flag outliers, ambiguities and potential errors; and (3) add further curated annotations and mappings thus increasing the usefulness and accuracy of the ChEMBL data for all users and modellers in particular. Issues related to activity, assay and target data curation and integrity along with their potential impact for users of the data are discussed, alongside robust selection and filter strategies in order to avoid or minimise these, depending on the desired application.
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK.
authors.forename: George
authors.initials: G
authors.lastname: Papadatos
authors.affiliation: European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust 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 (EMBL-EBI), Wellcome Trust 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 (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK. jpo@ebi.ac.uk.
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
mesh_terms: D001681:Biological Assay; D000068598:Data Accuracy; D066289:Data Curation / Q000592:standards; D062126:Databases, Chemical / Q000592:standards; D016208:Databases, Factual; D020128:Inhibitory Concentration 50
keywords: Data curation; Data quality; Public bioactivity databases