ChEMBL_19 Released - Now with Crop Protection Data!

ChEMBL - the database of bioiactive entities

We are pleased to announce the release of ChEMBL_19. This version of the database was prepared on 3rd July 2014 and contains:

  • 1,637,862 compound records
  • 1,411,786 compounds (of which 1,404,752 have molfiles)
  • 12,843,338 bioactivities
  • 1,106,285 bioassays
  • 10,579 targets
  • 57,156 abstracted documents

Data can be downloaded from the ChEMBL ftpsite. Please see ChEMBL_19 release notes for full details of the changes in this release.

New crop protection data

We have now expanded the content of ChEMBL to include data relevant to crop protection research. Bioactivity data covering insecticides, fungicides and herbicides were extracted from a number of different journals such as J. Agric. Food. Chem., J. Pesticide Sci., Crop Protection and Pest Manag. Sci. The addition of this dataset to ChEMBL was funded by Syngenta. In total, more than 40K compound records and 245K activities were added in this dataset. These data are included in the 'Scientific Literature' data source and can be retrieved from the ChEMBL interface using the taxonomy browser ('Browse Targets' -> 'Taxonomy') or through assay keyword searches (e.g., 'insecticidal', 'herbicidal').

Other changes since the last release

New neglected disease data sets

ChEMBL_19 includes the following data sets:

  • MMV malaria box Plasmodium falciparum screening data deposited by Eisai
  • MMV malaria box Onchocerca lienalis screening data deposited by Northwick Park Institute for Medical Research
  • MMV malaria box Cryptosporidium parvum screening data deposited by the University of Vermont
  • Trypanosoma cruzi fenarimol series screening data deposited by Drugs for Neglected Diseases Initiative (DNDi)
  • Plasmodium falciparum screening data from the Open Source Malaria project.

Hepatotoxicity data

Hepatotoxicity information for more than 1,200 compounds has been extracted from the following publication, relating to the 14th edition of the Drug hepatotoxicity bibliographic database:

  • Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L and Poupon R. [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs]. Gastroenterol. Clin. Biol., 2004, 28(8-9), 720-759.

New journal coverage

We are now pleased to be able to include MedChemComm in our list of journals for routine data extraction. ChEMBL_19 includes 120 articles from this excellent journal, published between 2013 and 2014. We are most grateful to the RSC for access to the source journal material. We will post more on this exciting new partnership in a future blog post!

Interface enhancements

New compound sketcher: The ligand search now provides ChemAxon's Marvin JS sketcher as default for substructure/similarity searches.

Cochrane Collaboration reviews and British National Formulary (BNF) entries: For drugs, the compound report card now provides links to any available Cochrane reviews and entries in the British National Formulary.

UniChem cross references: UniChem now contains two additional sources: NMRShiftDB and the LINCS program. Cross references to these databases (where the compound occurs in the relevant source) are now provided on compound report card pages.

Feedback

As usual, contact us at chembl-help@ebi.ac.uk for any questions or feedback.