Sebastian Böcker

23PUBLICATIONS
139CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsMetabolic medicineMetal cluster chemistryBiomolecular modelling and designRecordkeeping informatics
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Publications (23)

|Oct 28, 2025
Barcode-free hit discovery from massive libraries enabled by automated small molecule structure annotation.

Edith van der Nol, Nils Alexander Haupt, Qing Qing Gao

|Jul 27, 2025
Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling.

Giovanni Andrea Vitale, Shu-Ning Xia, Kai Dührkop

|Feb 28, 2025
Discovery of metabolites prevails amid in-source fragmentation.

Yasin El Abiead, Adriano Rutz, Simone Zuffa

|Jan 09, 2025
Coverage bias in small molecule machine learning.

Fleming Kretschmer, Jan Seipp, Marcus Ludwig

|Jan 09, 2024
RepoRT: a comprehensive repository for small molecule retention times.

Fleming Kretschmer, Eva-Maria Harrieder, Martin A Hoffmann

|Aug 04, 2023
Combining Experimental with Computational Infrared and Mass Spectra for High-Throughput Nontargeted Chemical Structure Identification.

Erandika Karunaratne, Dennis W Hill, Kai Dührkop

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Frequent Collaborators

11 joint publications

Kai Dührkop

10 joint publications

Pieter C Dorrestein

8 joint publications

Marcus Ludwig

5 joint publications

Louis-Félix Nothias