In-silico Metabolism Prediction by Activated Cytochromes and Transition States
07 12 22 - Filed in: Reviews Medicinal chemistry adme
I've been interacting with Molecular Forecaster https://molecularforecaster.com and they have a number of very cool technologies to provide scientists with desktop tools for drug discovery.
One of the tools that caught my eye was IMPACTS (In-silico Metabolism Prediction by Activated Cytochromes and Transition States) is a hybrid site-of-metabolism (SoM) identification tool which combines docking to CYP enzymes, transition state (TS) modeling, and rule-based substrate reactivity prediction to predict the SoM of xenobiotics. So I asked if we could to go through the analysis of the metabolism of Emend (Aprepitant) as I done for a couple of other tools.
You can read the full details here https://www.macinchem.org/reviews/impacts/impacts.php.
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