BioinformaticsChemPhysChemPeer-reviewed
Towards automatic derivation of geometry-based descriptors as surrogates for complex computational approaches in enzyme-substrate prediction
Carlos Eduardo Sequeiros-Borja, Petr Škoda, Jan Brezovský
The paper introduces geometry-based descriptors to predict enzyme-substrate interactions with high accuracy and interpretability, outperforming existing machine learning methods with minimal training data.
DOI 10.1002/cphc.202500883