CYP450 metabolism

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.

Identifiers

• EOS model ID: eos44zp
• Slug: ncats-cyp450

Characteristics

• 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.

References

• Publication
• Source Code
• Ersilia contributor: GemmaTuron

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64)

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

License

This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a None license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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