Development of a Novel CYP3A4 Classifier Model via Site of Metabolism (SOM)-based Molecular Docking, Multivariate Analysis and Molecular Dynamics of Known Substrates and Inhibitors
CYP3A4 is a major hepatic enzyme essential for metabolizing diverse chemical entities. The development of CYP3A4 substrate and inhibitor classifier models is a valuable research strategy to prevent toxicokinetics. Currently, no molecular docking model is available to classify the substrates and inhi...