The IMPACTS Program

In-silico Metabolism Prediction by Activated Cytochromes and Transition States

IMPACTS is a tool for the prediction of sites of metabolism by cytochromes P450.

This program combines docking to metabolic enzymes, transition state modeling, and rule-based substrate reactivity prediction to predict the site of metabolism (SoM) of xenobiotics. It predicts the most likely site(s) of reaction and transition state (TS) structures of small molecules when reacting with the CYP heme as the activated iron-oxygen species. It uses a significantly modified version of our FITTED docking program to predict CYP-mediated metabolism of small molecules.

More details about the IMPACTS program can be found in the references.