EnzymeMap

EnzymeMap (enzymemap_brenda2023.csv) is a large dataset of atom mapped, balanced enzymatic reactions sorted by EC (Enzyme Commission) number.  It is intended to be used for machine learning models for predicting enzymatic reactions or bioretrosynthesis. For details on the extraction, correction and curation of the data, please refer to the publication "EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions" by E. Heid, D. Probst, W. H. Green and G. K. H. Madsen. Please cite this publication if you use EnzymeMap. A preprint is available at https://doi.org/10.26434/chemrxiv-2023-jzw9w.

The file raw_unmapped_brenda2022.csv furthermore holds raw unmapped, uncurated data used in the publication for retraining of the IBM RXN-for-Chemistry platform.

The origin of EnzymeMap is curated data taken from BRENDA version 2023-1, which was then atom mapped and modestly extended. For some reactions or enzyme classes BRENDA includes additional (uncurated) information not included in EnzymeMap. If one is searching for more information on a particular reaction or enzyme class, we suggest the reader check the corresponding BRENDA entry and the original literature sources.