We are pleased to announce the release of ChEMBL_23. This release was prepared on 1st May 2017 and contains:
* 2,101,843 compound records
* 1,735,442 compounds (of which 1,727,112 have mol files)
* 14,675,320 activities
* 1,302,147 assays
* 11,538 targets
* 67,722 source documents
Data can be downloaded from the ChEMBL ftp site: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_23
Please see ChEMBL_23 release notes for full details of all changes in this release: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_23/chembl_23_release_notes.txt
DATA CHANGES SINCE THE LAST RELEASE
In addition to the regular updates to the Scientific Literature, FDA Orange Book and USP Dictionary of USAN and INN Investigational Drug Names and Clinical Candidates, this release of ChEMBL also includes the following new data:
Patent Bioactivity Data
With funding from the NIH Illuminating the Druggable Genome project (https://commonfund.nih.gov/idg), we have extracted bioactivity data relating to understudied druggable targets from a number of patent documents and added this data to ChEMBL.
Curated Drug Pharmacokinetic Data
We have manually extracted pharmacokinetic parameters for approved drugs from DailyMed drug labels.
Drug information from British National Formulary and ATC classification
We have now included compound records for drugs that are in the WHO ATC classification or the British National Formulary (BNF). Currently only BNF drugs that already exist in ChEMBL have been assigned compound records. In future releases we will add new BNF drugs to ChEMBL.
Deposited Data Sets
CO-ADD, The Community for Open Antimicrobial Drug Discovery (http://www.co-add.org), is a global open-access screening initiative launched in February 2015 to uncover significant and rich chemical diversity held outside of corporate screening collections. CO-ADD provides unencumbered free antimicrobial screening for any interested academic researcher. CO-ADD has been recognised as a novel approach in the fight against superbugs by the Wellcome Trust, who have provided funding through their Strategic Awards initiative. Open Source Malaria (OSM) is aimed at finding new medicines for malaria using open source drug discovery, where all data and ideas are freely shared, there are no barriers to participation, and no restriction by patents. The initial set of deposited data from the CO-ADD project consists of OSM compounds screened in CO-ADD assays (DOI = 10.6019/CHEMBL3832881).
Modelled on the Malaria Box, the MMV Pathogen Box contains 400 diverse, drug-like molecules active against neglected diseases of interest and is available free of charge (http://www.pathogenbox.org). The Pathogen Box compounds are supplied in 96-well plates, containing 10uL of a 10mM dimethyl sulfoxide (DMSO) solution of each compound. Upon request, researchers around the world will receive a Pathogen Box of molecules to help catalyse neglected disease drug discovery. In return, researchers are asked to share any data generated in the public domain within 2 years, creating an open and collaborative forum for neglected diseases drug research. The initial set of assay data provided by MMV has now been included in ChEMBL (DOI = 10.6019/CHEMBL3832761).
Schema changes will be made in ChEMBL_24 to accommodate more complex data types. Details of these changes will be released soon. Please follow the ChEMBL blog or sign up to the ChEMBL announce mailing list for details (http://listserver.ebi.ac.uk/mailman/listinfo/chembl-announce)
Changes will also be made in ChEMBL_24 to the way some of the physicochemical properties are calculated. Details of these changes will be announced soon.
Work contributing to ChEMBL_23 was funded by the Wellcome Trust, EMBL Member States, Open Targets, National Institutes of Health (NIH) Common Fund, EU Innovative Medicines Initiative (IMI) and EU Framework 7 programmes. Please see https://www.ebi.ac.uk/chembl/funding for more details.
The ChEMBL Team