TopEnzyme/TopEC

We use 3D Graph Convolutional Neural Networks to improve classification of protein function based on localized 3D protein descriptors. This new method led to the development of TopEC, a new enzyme classification framework linking unique structural and topological data of enzymes to given EC numbers and representative 3D structures in AlphaFoldDB or SWISS-MODEL. TopEC is based on TopEnzyme, a curated non-redundant enzyme structural database which was built to train this method.

van der Weg, K., Gohlke, H. TopEnzyme: Bioinformatics (2023)

van der Weg, K., Merdivan, E., Piraud, M. et al. TopEC: Nat Commun (2025)

Contact: Prof. Holger Gohlke / Karel Van der Weg

Funded by the Helmholtz School for Data Science in Life, Earth and Energy