Böckerlab

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bio.informatik.uni-jena.de/2025/07/one-...

Clearly, we will not do that for one bioactivity or one protein, but for all of them in parallel.

Sounds interesting? Looking for a job? Stay tuned, as we will shortly start searching for PhD and postdoc candidates!
bio.informatik.uni-jena.de/jobs/

The clue is: The model is supposed to do that when the identity and structure of the molecule is not known; not known to us, not known to the person that measured the data, not known to mankind (aka novel compounds).

Excellent news: 𝐒𝐞𝐛𝐚𝐬𝐭𝐢𝐚𝐧 𝐰𝐢𝐥𝐥 𝐫𝐞𝐜𝐞𝐢𝐯𝐞 𝐚𝐧 #𝐄𝐑𝐂 𝐀𝐝𝐯𝐚𝐧𝐜𝐞𝐝 𝐆𝐫𝐚𝐧𝐭!

𝐁𝐢𝐧𝐝𝐢𝐧𝐠𝐒𝐡𝐚𝐝𝐨𝐰𝐬 will develop ML models to predict whether some query molecule has a particular bioactivity or is binding to a certain protein, where the only information we have about the query molecule is its tandem mass spectrum.

Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times Thousands of publications on the prediction of small molecule retention times were published during the last decades. The ultimate goal is, without doubt, the transferable prediction of retention time...

A nice pre X-Mas gift: Our new preprint is online doi.org/10.26434/che... #metabolomics #lipidomics @boeckerlab.bsky.social @chemrxiv.bsky.social

SIRIUS 6.1.0 is here!
Improve your small molecule analysis workflow with a refreshed interface and streamlined processes.

Highlights:
🌈 New Color Scheme
⚡ Streamlined Workflows
🏠 Welcome Page Redesign
🔍 Improved Result Views

📥 Download SIRIUS 6.1.0 here: bio.informatik.uni-jena.de/software/sir...