Molecular Machine Learning
How enzymes work: AI model predicts reactions from structure
27. März 2025
The accurate prediction of enzyme function is crucial for the development of bio-based, sustainable processes and the precise interpretation of genomic data. An interdisciplinary research team from Forschungszentrum Jülich, Heinrich Heine University Düsseldorf, and Helmholtz AI at Helmholtz Munich has now developed a new AI model called TopEC, which can derive chemical reactions from the structure of enzymes and thus predict their function.
Originalpublication: TopEC: prediction of Enzyme Commission classes by 3D graph neural networks and localized 3D protein descriptor, by van der Weg, K., Merdivan, E., Piraud, M., Gohlke, H. Nature Commun. 2025, 16, 2737. DOI: 10.1038/s41467-025-57324-5
Contact
- Institute of Bio- and Geosciences (IBG)
- Bioinformatics (IBG-4)
Room 4040
