You are here: Home » Tutorials » Drug Discovery II » Prioritizing Compounds, Step 4: Predicting Sites of Cytochrome P450 Metabolism

Prioritizing Compounds, Step 4: Predicting Sites of Cytochrome P450 Metabolism

Predicting Sites of Cytochrome P450 Metabolism

The URL of our drug candidate will be used to submit this compound to two models predicting cytochrome P450 sites of metabolism, namely

Model prediction is done analogously to the two models used in this exercise. Go to http://pirin.uni and copy the compound URL into the text box.

Running SmartCYP

When completed, the results will be available at
and will consist of information on which atoms are of rank 1, 2, 3 or lower. Higher rank means a more labile site. This information will be best viewed graphically, which could be achieved by the following URL
http://pirin.uni (see the following Figure).

Example SmartCYP output


The colour code for the result can be found by clicking on the “legend” link on the model page.

SmartCYP colour code

Similarly, the SOME model predictions are visualized via

Example SOME output

And the color code is

SOME colour code

The color-coding of the metabolic sites according to the type of metabolic reaction taking place allows the user – with a little knowledge in organic chemistry – to work out the metabolites of the compound.
To obtain the predictions of the sites of metabolism for the entire dataset, one can use the following URL: http://pirin.uni[]=http://pirin.uni[]=http://pirin.uni[]=http://pirin.uni[]=http://pirin.uni


Back to the Drug Discovery Predictive Tutorial Overview

Document Actions