ChEMBL or ChEMBLdb is a manually curated
chemical database of
bioactive molecules with drug-like properties.
It is maintained by the
European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory (
EMBL
The European Molecular Biology Laboratory (EMBL) is an intergovernmental organization dedicated to molecular biology research and is supported by 27 member states, two prospect states, and one associate member state. EMBL was created in 1974 and ...
), based at the
Wellcome Trust Genome Campus, Hinxton, UK.
The database, originally known as StARlite, was developed by a biotechnology company called Inpharmatica Ltd. later acquired by
Galapagos NV. The data was acquired for EMBL in 2008 with an award from The
Wellcome Trust, resulting in the creation of the ChEMBL
chemogenomics group at EMBL-EBI, led by John Overington.
Scope and access
The ChEMBL database contains compound bioactivity data against drug targets. Bioactivity is reported in Ki, Kd, IC50, and EC50. Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery.
ChEMBL version 2 (ChEMBL_02) was launched in January 2010, including 2.4 million
bioassay measurements covering 622,824 compounds, including 24,000 natural products. This was obtained from curating over 34,000 publications across twelve
medicinal chemistry journals. ChEMBL's coverage of available bioactivity data has grown to become "the most comprehensive ever seen in a public database.".
[ In October 2010 ChEMBL version 8 (ChEMBL_08) was launched, with over 2.97 million bioassay measurements covering 636,269 compounds.
ChEMBL_10 saw the addition of the PubChem confirmatory assays, in order to integrate data that is comparable to the type and class of data contained within ChEMBL.][ ChEMBL is also integrated into other large-scale chemistry resources, including PubChem and the ChemSpider system of the Royal Society of Chemistry.
]
Associated resources
In addition to the database, the ChEMBL group have developed tools and resources for data mining.Open Access
Open access (OA) is a set of principles and a range of practices through which research outputs are distributed online, free of access charges or other barriers. With open access strictly defined (according to the 2001 definition), or libre op ...
primary screening and medicinal chemistry data directed at endemic tropical diseases of the developing regions of the Africa, Asia, and the Americas. The primary purpose of ChEMBL-NTD is to provide a freely accessible and permanent archive and distribution centre for deposited data.[
July 2012 saw the release of a ne]
malaria data service
, sponsored by the Medicines for Malaria Venture
MMV
, aimed at researchers around the globe. The data in this service includes compounds from the Malaria Box screening set, as well as the other donated malaria data found in ChEMBL-NTD.
the ChEMBL virtual machine, was released in October 2013 to allow users to access a complete and free, easy-to-install cheminformatics infrastructure.
In December 2013, the operations of the SureChem patent informatics database were transferred to EMBL-EBI. In a portmanteau, SureChem was renamed SureChEMBL.
2014 saw the introduction of the new resourc
ADME SARfari
- a tool for predicting and comparing cross-species ADME targets.
See also
ChEMBL: Quick Tour on EBI Train OnLine
* ChEBI
* DrugBank
References
External links
ChEMBLdbKinase SARfari
ChEMBL-Neglected Tropical Disease ArchiveGPCR SARfariThe ChEMBL-og
Open data and drug discovery blog run by the ChEMBL team.
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