Adding New ADMET Risk Rule Models

Adding New ADMET Risk Rule Models

This is the continuation of "Adding a new rule based on molal volume".

1. On the Model Editor window find a row with test_Risk and right click to bring up the context menu. Select Edit model option.

An Editing the model... dialog should appear.

NOTE: The dialog title will specify row: 196 if this is your first user model. The row number will be different otherwise.

1. Do the following to name and identify the new test_Risk model:

    • In the Name field, enter My_Absn_Risk.

    • In the Tooltip field, enter Rule of 5 with modified Hb rule and a new MV rule.

1. Click Save.

2. On the Model Editor window find a row with My_Absn_Code and right click to bring up the context menu. Select Edit model option.

3. Do the following to name and identify the new My_Absn_Code model:

    • In the Tooltip field, enter Codes as in RuleOf5_Code plus a new rule MV=molal volume.

Notice many options are already set and disabled for editing. The name is associated with the risk rule, in this case My_Absn_Risk.

1. Click Save.

The Editing the model... dialog box closes and the Model Editor window is updated with the new models.

1. Click Apply and OK.

A message opens on top of the ADMET Predictor window indicating that the content of the Model Editor has changed, and asking you if you want to save these changes.

1. Click Yes to close the message and recalculate ADMET Properties.

After recalculating properties, click on the Risks button and scroll to the right to see two new columns with My_Absn_Risk and My_Absn_Code values. 

1. Continue to “Applying and examining the new ADMET Risk rules”, in the next section.