ChEMBL Resources

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

Thursday, 31 May 2018

ChEMBL 24 Released!


We are pleased to announce the release of ChEMBL 24. This version of the database, prepared on 23/04/2018 contains:

    2,275,906 compound records
    1,828,820 compounds (of which 1,820,035 have mol files)
    15,207,914 activities
    1,060,283 assays
    12,091 targets
    69,861 documents

Data can be downloaded from the ChEMBL ftp site: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_24_1

Please see ChEMBL_24 release notes for full details of all changes in this release: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_24_1/chembl_24_1_release_notes.txt

Change in data model and addition of activity properties and supplementary data:

A new data submission format and database loader has been implemented. The new deposition system allows more advanced functionality, including the ability to update previously deposited data sets, and the ability to deposit activity data against existing ChEMBL compound or assay collections. This means that in future releases, it will be possible for the SRC_ID for data in the ACTIVITIES table to be different from the SRC_ID in the COMPOUND_RECORDS and/or ASSAYS tables to which the measurements relate.

We have now added an ACTIVITY_PROPERTIES table to the database, to allow parameters such as compound dose or time points to be captured for individual activity measurements. The table can also be used to record key experimental measurements that are important in interpreting the values reported in the ACTIVITIES table (e.g., HILL_SLOPE for a dose-response curve).

The ACTIVITY_SUPP table has also been introduced to allow supplementary data for an activity measurement to be captured. For example, for in vivo toxicology data, the ACTIVITIES table may capture summary level data across a group of animals, while the ACTIVITY_SUPP table contains individual animal-level data.

As a result of these improvements, this release contains some schema changes (including changes to the existing ASSAY_PARAMETERS table). A number of existing data sets have also been reformatted to take advantage of these new tables. Please see the release notes (ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_24/chembl_24_release_notes.txt) and recent blog post (http://chembl.blogspot.co.uk/2018/04/schema-changes-coming-in-chembl24.html) for more details.


Other features in the new release include:

Several new deposited data sets:
#  K4DD Project - K4DD drug target binding kinetics data (src_id = 30, DOI = 10.6019/CHEMBL3885741)
#  MMV Pathogen Box - The Australian National University Dept Of Immunology (src_id = 34, DOI = 10.6019/CHEMBL3987221)
#  Published Kinase Inhibitor Set 2 - Northwick Park Institute for Medical Research (src_id = 43)(10.6019/CHEMBL3988181)
#  University of Dundee, Gates Library - Leishmania donovani Methionine tRNA synthetase screening (src_id = 33, DOI = 10.6019/CHEMBL3988442)

Withdrawn Class information:
Withdrawn drugs in ChEMBL (src_id = 36) have been annotated with a controlled vocabulary to describe the reasons for their withdrawal.

Change of InChI version:
The version of Standard InChI used in ChEMBL has now been updated from 1.02 to 1.05.

Compound properties are now calculated with RDKit:
We are now using RDKit to calculate the following compound properties:
MW_FREEBASE, ALOGP, HBA, HBD, PSA, RTB, QED_WEIGHTED, FULL_MWT, AROMATIC_RINGS, HEAVY_ATOMS, MW_MONOISOTOPIC, FULL_MOLFORMULA, HBA_LIPINSKI, HBD_LIPINSKI. ACDLabs properties are unaffected.

Updated data sets:
A number of existing data sets have been updated including:
#  Scientific Literature (src_id = 1)
#  Clinical Candidates (src_id = 8)
#  FDA Orange Book (src_id = 9)
#  Open TG-GATEs (src_id = 11)
#  Manually Added Drugs (src_id = 12)
#  USP Dictionary of USAN and International Drug Names (src_id = 13)
#  DrugMatrix (src_id = 15)
#  BindingDB (src_id = 37)
#  Patent Bioactivity Data (src_id = 38)
#  Curated Drug Pharmacokinetic Data (src_id = 39)
#  WHO Anatomical Therapeutic Chemical Classification (src_id = 41)

Oracle exports:
Oracle 12c exports are now available for download (ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/chembl_24/chembl_24_oracle12c.tar.gz)


Retirement of old ChEMBL web services:
Please note, the legacy ChEMBL web services, hosted at: https://www.ebi.ac.uk/chembl//ws/home_old will not be updated to ChEMBL_23 and will be retired at the end of June. If you have not already done so, please switch to our current web services: https://www.ebi.ac.uk/chembl/ws


Funding acknowledgements:
Work contributing to ChEMBL_24 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.


# If you require further information about ChEMBL, please contact us: chembl-help@ebi.ac.uk

# To receive updates when new versions of ChEMBL are available, please sign up to our mailing list: http://listserver.ebi.ac.uk/mailman/listinfo/chembl-announce

# For current users of the ChEMBL web interface, chembl-announce and chembl-help mailing lists, please see our Privacy Policy/Terms of Use at:
https://www.ebi.ac.uk/data-protection/privacy-notice/chembl-announce-mailing-list
https://www.ebi.ac.uk/data-protection/privacy-notice/chembl-helpdesk
https://www.ebi.ac.uk/about/terms-of-use
https://www.ebi.ac.uk/data-protection/privacy-notice/embl-ebi-public-website


No comments: