The ChEMBL-og

We're excited to announce a new feature on ChEMBL compound pages: an interactive 3D viewer showing a low-energy, quantum-mechanically informed conformer for each compound, wherever one is available. This is part of a collaboration with the Isayev Lab at Carnegie Mellon University who have developed ChEMBL3D. Until now, ChEMBL compound pages have shown molecules as flat 2D structures. A 2D depiction is great for seeing connectivity, but it says nothing about a molecule's actual shape in three dimensions, and shape is often what determines whether a compound fits a binding pocket, how it interacts with a target, or how its stereochemistry affects potency. With this release, you can rotate, zoom, and explore a real 3D conformer directly on the compound page, view it alongside the familiar 2D structure, and download the coordinates as an SDF file. The 2D and 3D visualization options in ChEMBL for the sample molecu le Imatinib (CHEMBL941),   https://www.ebi.ac.uk/chembl/explore...

Thank you to everyone who has shared feedback with us through our UX studies and conversations with the ChEMBL team. Your input has helped us understand what’s working well, what could be smoother, and where small changes could make a big difference. Based on that feedback, we’ve made a few updates to the ChEMBL web interface that we hope will make browsing, searching, filtering, and exploring data a little easier. We’d love for you to try them out and let us know what you think. Filters that stay with you The filters panel is now sticky, so it stays visible while you scroll through results. This should make it easier to refine searches without having to jump back up the page. We’ve also updated the histogram-style filters so the bars include counts directly inside them, making it easier to scan the available values at a glance. And when a filter section has more options available, there is now a “See all” button so you can expand the full list of facets. Histogram filters before and ...

  The Chemical Biology Resources Team at the European Bioinformatics Institute ( EMBL-EBI ) is looking for a talented Scientist with a flair for data curation to be responsible for the quality of bioactivity and drug discovery data in the ChEMBL database . ChEMBL is a world-leading chemogenomics resource, providing open bioactivity data and associated tools to the scientific community. ChEMBL is widely used through both academia and industry to support drug discovery. You will work in a team-oriented environment, collaborating closely with fellow scientists and technical experts, chemo- and bio-informaticians and software engineers across EMBL-EBI and with our many external partners from the UK and internationally. Applicants may be from anywhere in the world (visa support and relocation allowance); also note that the quoted salary is tax free and so is equivalent to the net salary from another job.   For more information, and to apply, click HERE !     Your role ...

We are looking for a talented scientist with a flair for data curation to be responsible for the quality of chemical and associated data in the ChEBI database . In this role, you will contribute to maintaining the quality and integrity of the ChEBI database and ontology through the curation of chemical structures, coordination of data releases, and collaboration with the global scientific community. If you have a background in chemistry or biochemistry and are passionate about open-access scientific data, we would be delighted to hear from you. Applicants may be from anywhere in the world (visa support and relocation allowance); also note that the quoted salary is tax free and so is equivalent to the net salary from another job. For more information, and to apply, click HERE !   Duties & responsibilities    You will be responsible for the curation of chemical data in the ChEBI database. Reporting to the Chemical Biology Services team leader, the job responsi...

The first ChEMBL User Group Meeting in the modern era took place last month.  A huge thanks to everyone who came along and joined the discussions, as well as to the Chemical Biology Services team and the Training team for making everything run smoothly.  The overriding goal of the meeting was to build closer links with the ChEMBL and SureChEMBL community, as well as to get feedback and suggestions on our services.   From our side it was a great success - we have pages and pages of notes from the meeting, and the conference feedback we received was also very positive. Many presenters were able to share slides and make available the recording; these are now available on the conference page .  Given that the meeting went well, we plan to run it again. But perhaps not until 2028 - what do you think?

    This image was generated using AI.   Ever wonder what a biological curator for ChEMBL does? Read on to find out what we were up to on a Monday , Tuesday , Wednesday , Thursday , and Friday in early June.   A typical Friday in Emma’s week     Fridays are usually meeting-free by design. This allows unbroken time to work deeply on tasks. Such tasks include focused curation, enhancements, or investigation into data quirks or errors. Occasionally, we’re also involved in training, data analysis, or drafting publications. On several recent Fridays, biological curators worked alongside other team members on our recent bioassay annotation paper , particularly in the generation of the gold-standard training set. Our biological curation role also extends to the annotation of the comprehensive drug data that can be found in ChEMBL. This means that we gain an insight into emerging modalities making their way through the clinical pipeline. To capture these entit...