- The ChEMBL database in 2017. [PMID: 27899562]
Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María Paula Magariños, John P Overington, George Papadatos, Ines Smit, Andrew R Leach
Nucleic acids research 2017:45(D1)
0 Citations (Google Scholar as of 2017-02-20)
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. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.
- ChEMBL web services: streamlining access to drug discovery data and utilities. [PMID: 25883136]
Mark Davies, Micha? Nowotka, George Papadatos, Nathan Dedman, Anna Gaulton, Francis Atkinson, Louisa Bellis, John P Overington
Nucleic acids research 2015:null
25 Citations (Google Scholar as of 2017-02-20)
Abstract: ChEMBL is now a well-established resource in the fields of drug discovery and medicinal chemistry research. The ChEMBL database curates and stores standardized bioactivity, molecule, target and drug data extracted from multiple sources, including the primary medicinal chemistry literature. Programmatic access to ChEMBL data has been improved by a recent update to the ChEMBL web services (version 2.0.x, https://www.ebi.ac.uk/chembl/api/data/docs), which exposes significantly more data from the underlying database and introduces new functionality. To complement the data-focused services, a utility service (version 1.0.x, https://www.ebi.ac.uk/chembl/api/utils/docs), which provides RESTful access to commonly used cheminformatics methods, has also been concurrently developed. The ChEMBL web services can be used together or independently to build applications and data processing workflows relevant to drug discovery and chemical biology. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.
- The ChEMBL database: a taster for medicinal chemists. [PMID: 24635517]
George Papadatos, John P Overington
Future medicinal chemistry 2014:6(4)
22 Citations (Google Scholar as of 2017-02-20)
- The ChEMBL bioactivity database: an update. [PMID: 24214965]
A Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J Bellis, Jon Chambers, Mark Davies, Felix A Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey, Michal Nowotka, George Papadatos, Rita Santos, John P Overington
Nucleic acids research 2014:42(Database issue)
395 Citations (Google Scholar as of 2017-02-20)
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.
- ChEMBL: a large-scale bioactivity database for drug discovery. [PMID: 21948594]
Anna Gaulton, Louisa J Bellis, A Patricia Bento, Jon Chambers, Mark Davies, Anne Hersey, Yvonne Light, Shaun McGlinchey, David Michalovich, Bissan Al-Lazikani, John P Overington
Nucleic acids research 2012:40(Database issue)
1304 Citations (Google Scholar as of 2017-02-20)
Abstract: ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary published literature on a regular basis, then further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, the database contains 5.4 million bioactivity measurements for more than 1 million compounds and 5200 protein targets. Access is available through a web-based interface, data downloads and web services at: https://www.ebi.ac.uk/chembldb.