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ChEMBL

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ChEMBL is an open data database having 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 has 5.4 million bioactivity measurements for more than 1 million compounds and 5200 protein targets.

The core activity data in the ChEMBL database are manually extracted from the full text of peer-reviewed scientific publications in a variety of journals, such as;

  • Journal of Medicinal Chemistry
  • Bioorganic Medicinal Chemistry Letters and Journal of Natural Products

The set of journals covered is by no means comprehensive, but is selected to capture the greatest quantity of high-quality data in a cost, and time-effective manner. 

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), based at the Wellcome Trust Genome Campus, Hinxton, UK.

The ChEMBL database contains compound bioactivity data against drug targets. Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery. 

ChEMBLdb can be accessed via a web interface. It is formatted in a manner amenable to computerized data mining, and attempts to standardize activities between different publications, to enable comparative analysis. ChEMBL is also integrated into other large-scale chemistry resources, including PubChem and the ChemSpider system of the Royal Society of Chemistry.

ChEMBL continues to receive data sets from both not-for-profit and commercial organizations that want to share data with the scientific community. These deposited data sets have many novel chemical structures and associated bioactivity data. This library is being screened in a number of neglected disease assays. To date, information about the compound structures and their activity in cytotoxicity assays is available in ChEMBL; further assay data will be deposited as the screening is completed. An example is the Malaria Box Compound Set, a set of 400 compounds with antimalarial activity that was made available by the Medicines for Malaria Venture (MMV) for research groups to request and screen. The latest ChEMBL releases include results from an additional 19 laboratories that have screened and deposited their results on these compounds. The Malaria Box was recently superseded by the Pathogen Box, which is a new set of compounds with activity against a broader range of pathogens, also available from MMV for screening. These compounds have also been deposited in the ChEMBL database and experimental data will also be added as it becomes available. 

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