S73 | METXBIODB | Metabolite Reaction Database from BioTransformer
Authors/Creators
- 1. Corteva
- 2. LCSB, Uni Luxembourg
- 3. NIH/NLM/NCBI
- 4. University of Alberta
Description
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. 22/6/2023 adjusted one CID that changed upon PubChem standardization. 15 Nov 2023: fixed typo in reaction description. 26 Feb 2024: corrected name for CID 65564. 6 Aug 2024: fixed many triazine synonyms. 1 Apr 2026: fixed some names and shifted CIDs due to C=N-O handling changes at PubChem.
Notes
Please cite the source publication: DOI: 10.1186/s13321-016-0115-9/
Files
MetXBioDB_Transformations.csv
Files
(3.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:23f83a75deb30d8593d566fdb5f4b792
|
1.3 MB | Preview Download |
|
md5:941782cd52a899c27d09ca963791add6
|
21.1 kB | Preview Download |
|
md5:6009fcfb3afab30c343ee164fc85c939
|
91.3 kB | Preview Download |
|
md5:811d3c0d584054b9659e109f65735b27
|
820.5 kB | Preview Download |
|
md5:fec4b26b5a60786ec988b6804c4d898f
|
1.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- 10.1186/s13321-016-0115-9/ (DOI)
- http://biotransformer.ca/ (URL)
- https://pubchem.ncbi.nlm.nih.gov/ (URL)