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Here's a nice Christmas gift - ChEMBL 35 is out!

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Use your well-deserved Christmas holidays to spend time with your loved ones and explore the new release of ChEMBL 35!

          

This fresh release comes with a wealth of new data sets and some new data sources as well. Examples include a total of 14 datasets deposited by by the ASAP (AI-driven Structure-enabled Antiviral Platform) project, a new NTD data set by Aberystwyth University on anti-schistosome activity, nine new chemical probe data sets, and seven new data sets for the Chemogenomic library of the EUbOPEN project.

We also inlcuded a few new fields that do improve the provenance and FAIRness of the data we host in ChEMBL: 

1) A CONTACT field has been added to the DOCs table which should contain a contact profile of someone willing to be contacted about details of the dataset (ideally an ORCID ID; up to 3 contacts can be provided).

2) In an effort to provide more detailed information about the source of a deposited data set, the SRC_COMMENT and SRC_URL fields have been added to the SOURCE table. The SRC_COMMENT provides a brief explanation of a data source summarising information about the nature of the data provided for the source and the institution or company that provided the data to ChEMBL. SRC_URL provides a link to the depositor website with relevant information about the source. 

3) We also harmonised the SOURCE_DESCRIPTION to follow a more consistent naming convention and to provide a clearer description of the type of data and, if appropriate, the depositor of the dataset.

4) The new ASSAY_GROUP filed in the ASSAYS table is used to group assays from distinct depositions that use exactly the same assay setup. This allows users to identify comparable assays, as defined by depositors. 

 

Here are some more details about this release extracted from the release notes (for full information see here): 

# This version of the database, prepared on 01/12/2024 contains:


     2,496,335 compounds (of which 2,474,590 have mol files)

     3,185,505 compound records (non-unique compounds)

     21,123,501 activities

     1,740,546 assays

     16,003 targets

     92,121 documents


# Updated Data Sets:


Scientific Literature: Literature data in ChEMBL 34 spans publication dates from March 1974 until May 2024

SureChEMBL Patent Bioactivity Data

SGC Frankfurt - Donated Chemical Probes

EUbOPEN Chemogenomic Library

EUbOPEN Chemogenomic Library Literature Data


# New Sources:


Karolinska Institute dNTPase SAMHD1 screening (src_id = 61): Primary screening data was provided for approximately 17K compounds against dNTPase SAMHD1.

Aberystwyth University Schistosomiasis (src_id = 70): An NTD initiative from Abersywyth University using the Merck KGaA Open Global health library for anti-schistosome activity.

AI-driven Structure-enabled Antiviral Platform (ASAP) (src_id = 71): The AI-driven Structure-enabled Antiviral Platform (ASAP, asapdiscovery.org), funded by National Institute of Allergy and Infectious Diseases is dedicated to the development of novel chemical assets that have antiviral activity against viral families with future pandemic potential. ASAP adopts a state-of-the-art structure-enabled paradigm capable of leveraging recent advances in AI/ML and computational chemistry in identifying, enabling, and prosecuting discovery campaigns for novel antivirals.


# New Datasets:


CHEMBL5442175 EUbOPEN Chemogenomics Library - PDSP Secondary Binding

CHEMBL5442219 EUbOPEN Chemogenomics Library - PDSP Primary Binding

CHEMBL5442687 EUbOPEN Chemogenomics Library - GPCR Dose-Respose

CHEMBL5446079 Affinity Biochemical Literature for EUbOPEN Chemogenomic Library

CHEMBL5444388 Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomic Library

CHEMBL5445981 Affinity On-target Cellular Literature for EUbOPEN Chemogenomic Library

CHEMBL5465560 Selectivity Literature for EUbOPEN Chemogenomic Library

CHEMBL5463721 Data for DCP probe WEB2086

CHEMBL5463722 Data for DCP probe BI-5524

CHEMBL5463723 Data for DCP probe BIBO3304

CHEMBL5463724 Data for DCP probe VZ185

CHEMBL5463725 Data for DCP probe BAY-277

CHEMBL5463726 Data for DCP probe JP3000

CHEMBL5463727 Data for DCP probe SGK3-PROTAC1

CHEMBL5463728 Data for DCP probe BAY-6096

CHEMBL5463729 Data for DCP probe BAY 1753011

CHEMBL5442663 ASAP - Solubility

CHEMBL5441451 ASAP - In vitro cytotoxicity

CHEMBL5442741 ASAP - In vitro kinase profile

CHEMBL5442685 ASAP - In vitro LogD

CHEMBL5441381 ASAP - In vitro antiviral effect

CHEMBL5442168 ASAP - In vitro liver microsomal stability

CHEMBL5441442 ASAP - In vitro cardiotoxicity

CHEMBL5441445 ASAP - In vitro CYP inhibition pooled

CHEMBL5441456 ASAP - SARS-CoV-2 nsp3 macrodomain dose response

CHEMBL5442163 ASAP - In vitro hepatocyte stability

CHEMBL5442334 ASAP - In vitro safety pharmacology profile

CHEMBL5442321 ASAP - In vitro protein binding

CHEMBL5442379 ASAP - SARS-CoV-2 nsp3 macrodomain single point

CHEMBL5442303 ASAP - In vitro MDCK-MDR1 permeability

CHEMBL5441142 Probing the Merck KGaA Open Global health library for novel starting points for anti-schistosomal drug discovery

 

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 general queries/feedback please email: chembl-help@ebi.ac.uk

# On demand training for ChEMBL is via https://chembl.gitbook.io/chembl-interface-documentation/training-material and live training can be found here https://www.ebi.ac.uk/training/live-events.


Merry Christmas and a Happy New Year wishes the ChEMBL team!

Christmas lunch at Murray's

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