Excellent news: Sebastian will receive an ERC Advanced Grant from the European Research Council!
In the project BindingShadows, we will develop machine learning models that predict whether some query molecule has a particular bioactivity (say, toxicity) or is binding to a certain protein, where the only information we have about the query molecule is its tandem mass spectrum. 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).
Clearly, we will not do that for one bioactivity or one protein, but for all of them in parallel. Evolution has, through variation and selection, optimized the structure of small molecules for tasks such as communication and warfare, and the pool of natural products is enriched with bioactive compounds. Our project will try to harvest this information.
Sounds interesting? Looking for a job? Stay tuned, as we will shortly start searching for PhD and postdoc candidates!