The ChEMBL database in 2017

The ChEMBL database in 2017

2017, Vol. 45, Database issue | Anna Gaulton1, Anne Hersey1, Michał Nowotka1, A. Patrícia Bento1,2, Jon Chambers1, David Mendez1, Prudence Mutow1, Francis Atkinson1, Louisa J. Bellis1, Elena Cibrián-Uhalte1, Mark Davies1, Nathan Dedman1, Anneli Karlsson1, María Paula Magariños1,2, John P. Overington1, George Papadatos1, Ines Smit1 and Andrew R. Leach1,1
The ChEMBL database, an open large-scale bioactivity database, has continued to expand and evolve since its inception. New data sources, including neglected disease screening, crop protection, drug metabolism and disposition, and patent data, have been incorporated. The database now contains over 1.6 million distinct compound structures and 14 million activity values from more than 1.2 million assays, mapped to approximately 11,000 targets. Key improvements include the annotation of assays and targets using ontologies, the inclusion of clinical candidate targets and indications, the addition of metabolic pathways for drugs, and the calculation of structural alerts. The database is accessible via a web interface, RDF distribution, data downloads, and RESTful web services, and is integrated into various other resources such as PubChem BioAssay, BindingDB, CanSAR, Open PHACTS, Open Targets, and Target Central Resource Database/PHAROS. These enhancements aim to provide a comprehensive resource for drug discovery and development, addressing a wide range of use cases and user communities.The ChEMBL database, an open large-scale bioactivity database, has continued to expand and evolve since its inception. New data sources, including neglected disease screening, crop protection, drug metabolism and disposition, and patent data, have been incorporated. The database now contains over 1.6 million distinct compound structures and 14 million activity values from more than 1.2 million assays, mapped to approximately 11,000 targets. Key improvements include the annotation of assays and targets using ontologies, the inclusion of clinical candidate targets and indications, the addition of metabolic pathways for drugs, and the calculation of structural alerts. The database is accessible via a web interface, RDF distribution, data downloads, and RESTful web services, and is integrated into various other resources such as PubChem BioAssay, BindingDB, CanSAR, Open PHACTS, Open Targets, and Target Central Resource Database/PHAROS. These enhancements aim to provide a comprehensive resource for drug discovery and development, addressing a wide range of use cases and user communities.
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[slides and audio] The ChEMBL database in 2017