GLORY is a tool for predicting metabolites that can be formed in humans by enzymes belonging to the cytochrome P450 (CYP) enzyme family.
Sites of metabolism (SoM) are predicted with FAME 2, then combined with CYP-mediated reactions from the reaction rule set that was created specifically for GLORY. The structures of the predicted metabolites are provided in an sdf file.
If you are using
for your research, please cite all of the following publications:
de Bruyn Kops, C.; Stork, C.; Šícho, M.; Kochev, N.; Svozil, D.; Jeliazkova, N.; Kirchmair, J. GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism. Front. Chem.2019, 7:402.
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. Bioinformatics2020.
Choosing a mode
Default recommended mode.
Recommended when limiting the number of predicted metabolites is of critical interest.
Applies the reaction rules to all positions in the molecule.
Applies the reaction rules only at positions which were predicted to be SoMs.
Was found to result in high recall of known metabolites and was able to meaningfully rank the large number of predicted metabolites.
Was found to result in a lower recall and slightly higher precision than MaxCoverage mode.