Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn Drugs

Chem Res Toxicol. 2021 Feb 15;34(2):385-395. doi: 10.1021/acs.chemrestox.0c00296. Epub 2021 Jan 28.

Abstract

The safety of marketed drugs is an ongoing concern, with some of the more frequently prescribed medicines resulting in serious or life-threatening adverse effects in some patients. Safety-related information for approved drugs has been curated to include the assignment of toxicity class(es) based on their withdrawn status and/or black box warning information described on medicinal product labels. The ChEMBL resource contains a wide range of bioactivity data types, from early "Discovery" stage preclinical data for individual compounds through to postclinical data on marketed drugs; the inclusion of the curated drug safety data set within this framework can support a wide range of safety-related drug discovery questions. The curated drug safety data set will be made freely available through ChEMBL and updated in future database releases.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Data Curation
  • Drug Approval
  • Drug-Related Side Effects and Adverse Reactions
  • Humans
  • Models, Molecular
  • Pharmaceutical Preparations / chemistry*

Substances

  • Pharmaceutical Preparations