datasetZenodo (CERN European Organization for Nuclear Research)Apr 1, 2026GREEN OA

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer

YDYannick Djoumbou-FeunangESEmma SchymanskiJZJeff ZhangDSDavid S. Wishart

Corteva (United States) · University of Luxembourg · +1 more institution

Indexed indatacite

Abstract

The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer (http://biotransformer.ca/) by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5. Dataset DOI: 10.5281/zenodo.4056560. This dataset is extracted from the database behind BioTransformer (http://biotransformer.ca/) by Yannick Djoumbou-Feunang, David S. Wishart and colleagues, for addition to the PubChem Transformations section. Change logs and version tracking at the ECI GitLab site. Change log: 13 Oct: added InChIKey file. 16 Oct: updated substances with missing CIDs and transformations. 5/11 many bug fixes finally committed, added DTXSIDs.…

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Topics & keywords

Topics
Keywords
  • Database
  • Metabolite
  • Computer science
  • Chemistry
  • Biochemistry
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