GLORYx is a tool for predicting metabolites that can be formed in humans. GLORYx covers both phase I and phase II metabolism.
To predict metabolites resulting from cytochrome P450-mediated metabolism only, please use the tool GLORY instead.
Both GLORY and GLORYx use reaction rule sets to generate structures of predicted metabolites, combined with predicted sites of metabolism (SoMs) to score and rank the predicted metabolites. Sites of metabolism (SoM) are predicted with FAME 3. The structures of the predicted metabolites are provided in an sdf file or, if the input contains more than 1000 input molecules, in a zip file containing multiple sdf files.
For more information, see the About page.
If you are using GLORYx for your research, please cite all of the following publications:
de Bruyn Kops, C.; Šícho, M.; Mazzolari, A.; Kirchmair, J. GLORYx:
Prediction of the Metabolites Resulting from Phase 1 and Phase 2
Biotransformations of Xenobiotics. Chem. Res. Toxicol. 2020.
doi: 10.1021/acs.chemrestox.0c00224
Stork, C.; Embruch, G.; Šícho, M.; de Bruyn Kops, C.; Chen, Y.;
Svozil, D.; Kirchmair, J. NERDD: a web portal providing access to in
silico tools for drug discovery. Bioinformatics
2020.
doi:10.1093/bioinformatics/btz695