(Generated with DALL-E 3 ∙ 11 Janvier 2024 at 11:50 am)   Happy New Year everyone! You already know that we have been working extensively in the last few years to offer a new version of SureChEMBL that can deliver a better user experience. If you did not have the opportunity yet, you can still test the new UI and underlying system. Obviously it is still a beta version but new improvements are deployed weekly and 2024 should be exciting in terms of improvements. As said at the announcement, one of the advantages of the new SureChEMBL is that we can finally develop new functionaliti ..read more

2023 has been a productive year for the ChEMBL team, with two separate releases of ChEMBL, an overhaul of the ChEBI data schema, and the release of the new SureChEMBL. We introduced some new features in ChEMBL, including a flag for Natural Products and Chemical Probes and updated our Natural Product-likeness score. Drug data in ChEMBL and drug warning information has been updated for ChEMBL 32. You can find more detailed information in our 2023 NAR update paper. Another focus this year was the improvement of documentation and processes to make data depostion for ChEMBL easier. The ..read more

Assays describe the experimental set-up when testing the activity of drug-like compounds against biological targets; they provide useful context for researchers interested in drug-target relationships. Version 33 of ChEMBL contains 1.6 million diverse assays spanning ADMET, physicochemical, binding, functional and toxicity experiments. A set of well-defined and structured assay descriptions would be valuable for the drug discovery community, particularly for text mining and NLP projects. These would also support ChEMBL's ongoing efforts towards an in vitro assay classification. This ..read more

(Generated with DALL-E 3 ∙ 30 October 2023 at 1:48 pm) We have some very exciting news to report: the new SureChEMBL is now available! Hooray! What is SureChEMBL, you may ask. Good question! In our portfolio of chemical biology services, alongside our established database of bioactivity data for drug-like molecules ChEMBL, our dictionary of annotated small molecule entities ChEBI, and our compound cross-referencing system UniChem, we also deliver a database of annotated patents! Almost 10 years ago, EMBL-EBI acquired the SureChem system of chemically annotated patents and made this freely ac ..read more

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ChEMBL has recently begun to display the ‘AIDX’ field as part of our assay data. In this Blog post you can find out more about the AIDX as well as how to best populate this field when depositing data to ChEMBL. What is the AIDX? ChEMBL extracts bioactivity data from the core medicinal literature but also accepts deposited data from the scientific community. In fact, deposited data now provides more than half of the bioactivity data within ChEMBL. During the preparation of data for submission to ChEMBL, depositors format and assign identifiers to their data to allow integration into ChE ..read more

  As the Great Big Green Week (UK) draws to a close, so does EMBL-EBI’s own Sustainability week. The Wellcome Genome Campus held events in the areas of recycling, energy use, and biodiversity. The ChEMBL team was keen to get involved and we developed our own Nature Trail event highlighting some of the bioactive compounds from the flora and fauna found on-site, and elsewhere. Our favourite examples include the sensation of mint and chilli and the glorious smell of rain! The full Nature Trail is available for external Public Engagement events and can be made available upon request. D ..read more

We are pleased to announce the release of ChEMBL 33! This fresh release comes with a few new data soures and also some new features: we added bioactivity data for understudied SLC targets from the RESOLUTE project and included a flag for Natural Products and for Chemical Probes. An an annotation for the ACTION_TYPE of a measurement was included for approx. 270 K bioactivities. We also time-stamped every document in ChEMBL with their CREATION_DATE! Have fun playing around with ChEMBL 33 over the summer and please send feedback via chembl-help@ebi.ac.uk.   ChEMBL database version ChEMBL 33 ..read more

Recently, we included a Natural Product-likeness score for chemical compounds stored in ChEMBL. We made use of an algorithm published by Peter Ertl, Silvio Roggo and Ansgar Schuffenhauer in 2008.  Whereas the original version of this algorithm used a commercial data set of Natural Product molecules for training the algorithm (the CRC Dictionary of Natural Products) and an in-house library of synthetic molecules as a negative set, we used Greg Landrum's RDKit implementation which is based on ~50,000 natural products collected from various open databases and ~1 million drug-l ..read more

ChEMBL contains information on drugs that have been approved for treatment of a specific disease / diagnosis (an indication) within a region of the world (e.g. FDA drugs are approved for use in the United States), and clinical candidate drugs that are being investigated for an indication during the clinical trials process.  The maximum phase of development for the compound across all indications is assigned a category called 'max_phase' (the value in brackets is used in the downloadable ChEMBL database in the 'molecule_dictionary' table): Approved (4): A marketed drug e.g. AMINOPHYLLINE ..read more