Analysis of metabolic stability, determining the inhibition of CYP450 activity and whether the compounds are a substrate for the CYP450 enzymes. The data to build these models is publicly available at PubChem, AID1645840, AID1645841, AID1645842. The tested cyps include CYP2C9, CYP2D6 and CYP3A4.
- EOS model ID:
eos44zp - Slug:
ncats-cyp450
- Input:
Compound - Input Shape:
Single - Task:
Classification - Output:
Probability - Output Type:
Float - Output Shape:
List - Interpretation: Probability of inhibiting the enzyme and probability of being a ubstrate of the enzyme. Activity in both indicates the compound is a ligand of the enzyme.
- Publication
- Source Code
- Ersilia contributor: GemmaTuron
If you use this model, please cite the original authors of the model and the Ersilia Model Hub.
This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a None license.
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