ADMET Predictor® User Manual

Modifying the Rule for Hydrogen Bond Donors

Modifying the Rule for Hydrogen Bond Donors

  1. If you closed Risk Rule Editor: New Risk Model, as indicated in previous section (here), open Model Editor through TOOLS >> Model Editor..., scroll down to test_Risk model and right click. Select option Edit 'Risk' rules.

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This will open Risk Rule Editor: test_Risk window.

  1. In the lower pane of the Risk Rule Editor: test_Risk window, select the Hb rule, right click and select Clear tokens. This option will remove the Rule logic entry without deleting the rule itself.

NOTE:

Before you click on either Clear tokens or Delete rule, verify that you have selected the correct rule for modification as you are not prompted to confirm the action.

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The Hb rule logic should be blank now.

  1. Do the following to select a descriptor and set its parameters for the new rule:

    • In the Descriptors/Properties list, scroll to and select the HBD descriptor.

    • In the Range operators are, select the Greater Than (>) operator.

    • In the Threshold area, Lower field enter 5 leaving the Upper field empty, click Add value(s).

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The new Hb rule is updated with this descriptor in the bottom pane of the Risk Rule Editor: test_Risk window. The rule is automatically selected.

  1. Continue to “Adding another logical expression to an existing rule”.