Applying and Examining the New ADMET Risk Rules

Applying and Examining the New ADMET Risk Rules

1. On the Histogram chart (right top pane), change the attribute to the new My_Absn_Risk categorical variable, and examine the distribution of your new ADMET Risk rule set.

(See the section on histograms)

1. Optionally, do one or more of the following:

• Compare this histogram to the histogram that is generated for the default RuleOf5.

• Click on Risks button on the bottom of the spreadsheet, locate the My_Absn_Code column, and try to find compounds that violate the new MV rule.

• Move RuleOf5 and My_Absn columns next to each other (you can simply drag and drop columns), and compare the default RulesOf5 scores/codes to the My_Absn_Risk and My_Absn_Code scores and codes.

• Click the My_Absn_Risk column header to sort the column contents.

1. Open the Model Editor window, and scroll to the newly added My_Absn_Risk and My_Absn_Code models.

The models are the last two models in the list and are highlighted in yellow.

1. Select My_Absn_Risk, right click anywhere within that row and then click Delete model.

A Remove a Model dialog box opens asking you if you are sure that you want to delete the selected model. An option is also available to delete the model files; select it.

1. Select Delete model and file.

The model and its associated files (My_Absn_Code) are deleted from the model database.

1. Follow similar steps to delete test2_Risk model, as well.

2. Click OK on the Model Editor window.

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

1. Click No to close the message, restart ADMET Predictor and calculate ADMET Properties.

The models you added and deleted in this tutorial will not be there.