CORDIS Project
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This project focuses on using mass spectrometry and machine learning to predict the bioactivity of small molecules based on their mass spectra. It aims to facilitate drug discovery by screening large datasets for potential leads.
Bioactivity and ligand binding remain central topics for understanding protein function, for drug discovery and toxicology.
Mass spectrometry (MS) allows to detect thousands of small molecules in a biological sample with a single experimental run.
Compound annotation is carried out using tandem MS. I will develop machine learning models that predict whether a query small molecule has a certain bioactivity or is binding to a certain protein, where the only information we have about the query mole…
FRIEDRICH-SCHILLER-UNIVERSITÄT JENA
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