P450 Site of Metabolism - Examine Results Panel (DEPRECATED)

This panel has been deprecated. For CYP P450 inhibition, use IFD-MD instead.

 

 

In this panel you can examine the predictions for the site of metabolism of a set of molecules by various P450 isoforms.

To open this panel: click the Tasks button and browse to ADME and Molecular Properties → Examine Results.

  • Features
  • Additional Resources

P450 Site of Metabolism - Examine Results Panel Features

Import Results button

Import the results of the calculation into the Maestro project. Opens a file selector, in which you can navigate to and select the file. The name of the file should be jobname-CYPligs-out.maegz, where jobname is the name that you gave to the job.

Show reactivity options

These options control how the structure is annotated with reactivity information.

  • Fe-accessibility from IFD—Label atoms with the accessibility of the atoms to the iron. This is defined as the natural logarithm of the number of poses for the atom in which the atom was within 5 Å of Fe. Larger values indicate greater accessibility.

  • Intrinsic reactivity—Label atoms with the intrinsic reactivity for 3A4, calculated with Hammett and Taft methodology. Positive values are more reactive, negative values are less reactive.

  • Overall SOM score—Linear combination of the accessibility and the intrinsic reactivity. The results are displayed as as green circles, in which the radius is proportional to the score. Larger scores mean higher reactivity. When you display this score, you can click on one of the green circles to view a representative pose for that site in the Workspace.

  • Combined—Show all three annotations at the same time, in graphical form.

    The Fe-accessibility is indicated by a set of green rays drawn out from the atom to a given maximum length. Each full-length ray represents one unit of accessibility, so the number of full-length rays is the integer part of the score. The remining partial ray represents the decimal part of the score.

    The circles represent the overall score and the intrinsic reactivity. The radius of the circle is proportional to this score. The intensity of the red color of the circle is proportional to the intrinsic reactivity. The blue perimeter indicates whether the atom passed the filtering stage, which has cutoffs for the intrinsic reactivity and the number of poses.

Display area

Displays a 2D structure for the molecules. The molecule title is shown at the top right, above the display area.

Display molecule navigation controls

Use these controls to display the results for a particular molecule. You can click the arrow buttons to step through the molecules, enter the molecule number in the text box, or select the molecule by title from the list.

Save 2D Image button

Save an image of the annotated 2D structure, in tiff, jpeg, or png format. Opens a file selector, in which you can navigate to a location and name the file. The format is determined by the file extension. See Examining the P450 Site of Metabolism Results (DEPRECATED) for an example.

Create Results PDF button

Create a PDF file containing results for all molecules. The results are arranged in three columns, one for each property.

Related Topics