boeckerlab.bsky.social
Böckerlab
@boeckerlab.bsky.social
29 followers 4 following 5 posts
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boeckerlab.bsky.social
Böckerlab @boeckerlab.bsky.social · Jul 28
Our web services have served a billion queries! 🎉
#CSI:FingerID has served 759 million queries, #CANOPUS 228 million, #MSNovelist 17 million. During the last 12 months, 3816 users were active. At present, we serve 1.2 million queries every day.

bio.informatik.uni-jena.de/2025/07/one-...
One billion queries served | Lehrstuhl Bioinformatik Jena
Now, that number deserves a celebration: Our web services have served a billion queries! In detail, the CSI:FingerID web service processed 759 million queries, the CANOPUS web service 228 million, and...
bio.informatik.uni-jena.de
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boeckerlab.bsky.social
Böckerlab @boeckerlab.bsky.social · Jul 28
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/
Job offers | Lehrstuhl Bioinformatik Jena
We might be looking for a PhD student or postdoc right now, without posting anything. Everybody with a solid background in bioinformatics, algorithmics and/or machine learning is welcome! Interest or ...
bio.informatik.uni-jena.de
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boeckerlab.bsky.social
Böckerlab @boeckerlab.bsky.social · Jul 28
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).
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boeckerlab.bsky.social
Böckerlab @boeckerlab.bsky.social · Jul 28
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.
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Reposted by Böckerlab
metabomichael.bsky.social
Michael Witting @metabomichael.bsky.social · Dec 23
A nice pre X-Mas gift: Our new preprint is online doi.org/10.26434/che... #metabolomics #lipidomics @boeckerlab.bsky.social @chemrxiv.bsky.social
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...
doi.org
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boeckerlab.bsky.social
Böckerlab @boeckerlab.bsky.social · Jan 8
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...
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