ChEMBL Resources

Resources:
ChEMBL
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SureChEMBL
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ChEMBL-NTD
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ChEMBL-Malaria
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The SARfaris: GPCR, Kinase, ADME
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UniChem
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DrugEBIlity

Monday, 15 November 2010

ChEMBL_08 Released

We are pleased to announce the release of chembl_08. This version of the ChEMBL database was prepared 26th October 2010 and contains:
  • 735393 compound records
  • 636269 compounds (of which 635933 have molfiles)
  • 488898 assays
  • 2973034 activities
  • 8088 targets
  • 38462 publications
  • 5 activity data sources
You can also download the ChEMBL database (Oracle 9i, 10g, 11g or MySQL) from our ftp site: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/. Changes to the database (please see release notes for more detail):
  1. FDA approved drugs have now been added to the compounds table*. Some drugs (e.g., biotherapeutics) do not have a structure/molfile, and not all drugs have bioactivity data associated with them. Further information for these drugs (e.g., mechanism of action) will be added in subsequent releases.
  2. Parent compounds have been generated by removing the salt component from any compounds tested as a salt form. Both the parents and the salt forms are recorded in the compounds table and a new table: molecule_hierarchy shows the relationship between them.
  3. ChEMBL identifiers (chembl_id) have been added to the compounds, target_dictionary, assays and docs tables. These take the form 'CHEMBL' followed immediately by an integer (e.g., CHEMBL941) and are used on the interface. Small molecules within the database will still have a ChEBI ID, and protein targets a UniProt accession, in addition.
You can access the data via the ChEMBL database interface: http://www.ebi.ac.uk/chembldb/index.php. Changes to the interface:
  1. The interface now uses chembl_id for compounds, assays and targets. Old URLs (e.g., using chebi_id/assay_id/tid) will continue to work, however we recommend using the chembl_id when linking to the ChEMBL interface.
  2. The compound, target and assay report card pages now include interactive pie charts to allow users to link to related data sets in the ChEMBL database e.g. https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL41
  3. Compound report card page has been updated to include the drug icons, for FDA approved molecules* in ChEMBL e.g. https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL941
The ChEMBL Team *The identification and loading of the FDA approved compounds in the ChEMBL database is part of a larger process of integrating drug and clinical candidate information into the ChEMBL database. This process has not not been completed, so please expect enhancements to the underlying schema and interface in future releases of the ChEMBL database.
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