The ChEMBL bioactivity database: an update

A Patrícia Bento,Lora Mak,Rita Santos,Michal Nowotka,John P Overington,Felix A Krüger,Shaun Mcglinchey,Louisa J Bellis,George Papadatos,Jon Chambers,Mark Davies,Anna Gaulton,Anne Hersey,Yvonne Light

doi:10.1093/nar/gkt1031

Abstract

ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 Nucleic Acids Research Database Issue. Since then, a variety of new data sources and improvements in functionality have contributed to the growth and utility of the resource. In particular, more comprehensive tracking of compounds from research stages through clinical development to market is provided through the inclusion of data from United States Adopted Name applications; a new richer data model for representing drug targets has been developed; and a number of methods have been put in place to allow users to more easily identify reliable data. Finally, access to ChEMBL is now available via a new Resource Description Framework format, in addition to the web-based interface, data downloads and web services.

Highlights

ChEMBL is an open large-scale bioactivity database containing information largely manually extracted from the medicinal chemistry literature
Information regarding the compounds tested, the biological or physicochemical assays performed on these and the targets of these assays are recorded in a structured form, allowing users to address a broad range of drug discovery questions
Applications of the data include the identification of suitable chemical tools for a target; investigation of the selectivity and off-targets effects of drugs; large-scale data mining, such as the construction of predictive models for targets and identification of bioisostere replacements or activity cliffs [1,2,3,4]; and as a key component of integrated drug discovery platforms [5,6,7]

Summary

Introduction

ChEMBL is an open large-scale bioactivity database containing information largely manually extracted from the medicinal chemistry literature. This information allows users of the bioactivity data to assess whether a compound of interest is an approved drug and is, likely to have an advantageous safety/pharmacokinetic profile or be orally bioavailable, for example.

Results

Conclusion