Prediction of Phase 1 and Phase 2 Sites of Metabolism (SoMs)
FAME 3 is a collection of machine learning models for prediction of both phase 1 and phase 2 sites of metabolism (SoMs). SoMs are atoms where a metabolic reaction gets initiated and, thus, are a good starting point for determining the metabolic fate of xenobiotic compounds.
FAME 3 was developed in collaboration with Dr. Angelica Mazzolari, Prof. Alessandro Pedretti and Prof. Giulio Vistoli from the Drug Design Laboratory of the University of Milan and em. Prof. Bernard Testa from the University of Lausanne.
FAME 3 is free for non-commercial and academic research. For-profit institutions may use FAME 3 for testing purposes and contact us for a commercial licence.
If you are using
for your research, please cite all of the following publications:
Šícho, M.; Stork, C.; Mazzolari, A.; de Bruyn Kops, C.; Pedretti, A.; Testa, B.; Vistoli, G.; Svozil, D.; Kirchmair, J. FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. J. Chem. Inf. Model.2019.
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
Phase 1 and Phase 2 metabolism
Phase 1 metabolism
Phase 2 metabolism
Default recommended mode.
Recommended if only phase 1 reactions are of interest.
Recommended if only phase 2 reactions are of interest.
Utilizes the global metabolism model to predict phase 1 and phase 2 reactions at the same time. This model covers a large variety of phase 1 and phase 2 reactions as described in the FAME 3 publication and should be suitable in most use cases.
Since this a slightly simpler model, it might have a greater generalization ability in the case of phase 1 reactions than the global model.
Since this utilizes a simpler model, it might have a greater generalization ability in the case of phase 2 reactions than the global model.