title: Estimating error rates in bioactivity databases.
abstract: Bioactivity databases are routinely used in drug discovery to look-up and, using prediction tools, to predict potential targets for small molecules. These databases are typically manually curated from patents and scientific articles. Apart from errors in the source document, the human factor can cause errors during the extraction process. These errors can lead to wrong decisions in the early drug discovery process. In the current work, we have compared bioactivity data from three large databases (ChEMBL, Liceptor, and WOMBAT) who have curated data from the same source documents. As a result, we are able to report error rate estimates for individual activity parameters and individual bioactivity databases. Small molecule structures have the greatest estimated error rate followed by target, activity value, and activity type. This order is also reflected in supplier-specific error rate estimates. The results are also useful in identifying data points for recuration. We hope the results will lead to a more widespread awareness among scientists on the frequencies and types of errors in bioactivity data.
authors.affiliation: Merz Pharmaceuticals GmbH , Eckenheimer Landstrasse 100, 60318 Frankfurt am Main, Germany.
authors.forename: Pekka
authors.initials: P
authors.lastname: Tiikkainen
authors.forename: Louisa
authors.initials: L
authors.lastname: Bellis
authors.forename: Yvonne
authors.initials: Y
authors.lastname: Light
authors.forename: Lutz
authors.initials: L
authors.lastname: Franke
mesh_terms: D015706:Bibliometrics; D016206:Databases, Bibliographic; D062126:Databases, Chemical; D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000706:statistics & numerical data*; D006801:Humans; D008024:Ligands; D010330:Patents as Topic; D011506:Proteins / Q000819:agonists / Q000037:antagonists & inhibitors / Q000737:chemistry*; D017594:Publication Bias; D054852:Small Molecule Libraries / Q000737:chemistry*
chemical_list: D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries