Happy New Year for 2015 from the ChEMBL group!
Release 20 of the ChEMBL database will be happening around the end of the month, and for those who can't wait, here's a preview of the exciting new features you can expect to find there:
- HELM notation - we have developed an implementation of the Pistoia Alliance's HELM standard for biotherapeutics and will be supplying HELM notation for just under 20K peptides (previously represented by mol files). We will also make our monomer library available in case others wish to use it to generate their own HELM notation.
- Structural alerts - in place of the old 'Med Chem Friendly' flag used in ChEMBL, we now have an extensive set of structural alerts calculated for the ChEMBL compounds. The data set includes eight different sets of alerts (including sets published by Pfizer, Glaxo, BMS, University of Dundee, NIH MLSMR and PAINS filters) providing more than 1100 distinct SMARTS. Alerts found for a given compound can be viewed on the interface and the full data set will be included in the database downloads.
- Cell Report Cards - we will now provide ChEMBL IDs and Report Card pages for cells and cell-lines, as well as a keyword search facility. This will enable users to quickly identify all assays that have been performed in a particular cell-line and will also provide cross references to other resources such as the LINCS project.
- HRAC/FRAC/IRAC classification - for known herbicides, fungicides and insecticides, we provide their classification according to HRAC/FRAC/IRAC. This gives an indication of the mechanism of action of each compound. The classification can be found on the compound report card for these crop protection chemicals.
- New bioactivity data - in addition to the usual updates of bioactivity data from scientific literature and PubChem BioAssay we have 12 new sets of screening results from the MMV Malaria Box and an extensive set of in vitro DMPK and physiochemical property data for more than 5,700 publicly disclosed drugs and compounds deposited by AstraZeneca.
- There will be some schema changes to incorporate these new features, but these will be additions and are unlikely to break existing code.
The ChEMBL Team