Gonzalez2021 - QSAR Prediction Model for CYP450 enzymes Inhibitor and Substrate

Analysis of metabolic stability, determining the inhibition of CYP450 activity and whether the compounds are a substrate for the CYP450 enzymes. The data used to build these models is publicly available at PubChem (AID1645840, AID1645841, AID1645842). The tested cyps include CYP2C9, CYP2D6 and CYP3A4.

Model Type: Predictive machine learning model.
Model Relevance: The model predicts a chemical compound as an inihibitor and substrate of the CYP450 enzymes.
Model Encoded by: Zakia Yahya (Ersilia)
Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam

Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos44zp