ChEMBL 26 Released
The latest release of the essential molecule bioactivity dataset has just been announced.
ChEMBL 26 contains
- 2,425,876 compound records
- 1,950,765 compounds (of which 1,940,733 have mol files)
- 15,996,368 activities
- 1,221,311 assays
- 13,377 targets
- 76,076 documents
A couple of notes
We are now using RDKit for almost all of our compound-related processing. For the first time in ChEMBL26, this will include compound standardization, salt-stripping, generation of canonical smiles, structural alerts, image depiction, substructure searches and similarity searches (via FPSim2: https://github.com/chembl/FPSim2). Therefore, all molecules have been reprocessed and you may notice some differences in molfiles, smiles and structure search results compared with previous releases. The ChEMBL structure curation pipeline has been released as an open source package: https://github.com/chembl/ChEMBLStructure_Pipeline, and incorporated into our Beaker web services (see below). More information can be found here: http://chembl.blogspot.com/2020/02/chembl-compound-curation-pipeline.html.
We are also now using ChemAxon tools to calculate most acidic and basic pKa, logP and logD (pH 7.4) predictions, rather than ACDLabs software. These properties have therefore been recalculated and renamed in the database.