Choose Activity Property Dialog Box

In this dialog box, you can choose an activity property for development of a pharmacophore model or a QSAR model, and for the latter, choose a property to define the training and test sets. If you click Cancel, the properties are not set, but the import proceeds.

  • Using
  • Features
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Using the Choose Activity Property Dialog Box

This dialog box opens after you have opened a file using the file selector, when adding ligands for a QSAR model. Its purpose is to choose an activity property and to assign ligands to the training set and the test set based on the value of a property.

The assignment to the training set and test set is done as follows:

  • If neither an activity property nor a QSAR set property is chosen, or you click Cancel, all ligands are assigned to the test set.

  • If an activity property is chosen but a QSAR set property is not chosen, then the ligands that have values for the activity property are assigned to the training set and those that do not are assigned to the test set.

  • If a QSAR set property is chosen but no values for the training and test set are chosen,

  • If a QSAR set property is chosen and a value is chosen only for the training set, the rest of the ligands are assigned to the test set.

  • If a QSAR set property is chosen and a value is chosen only for the test set, the rest of the ligands are assigned to the training set.

  • If a QSAR set property is chosen and a value is chosen for both the training set and the test set, the ligands that have those values are assigned to the appropriate set, and all other ligands remain unassigned.

Choose Activity Property Dialog Box Features

Choose an activity property property selector

Choose the property that you want to use for the activity from the list of properties. Only those properties that have real or integer values are displayed. You can restrict the list to properties from a given family with the Subset option menu, filter the properties by entering a text string to match in the Filter text box, and sort the properties with the Sort options. For details on these tools, see the Property Selection topic.

Convert property values option and text box

Convert the activity property to a logarithmic scale, with an optional scaling factor that you can enter in the text box.

Choose QSAR set property property selector

Choose the property from the list of properties that you want to use to define the QSAR training and test sets. Properties that have real values are excluded from the list. You can restrict the list to properties from a given family with the Subset option menu, and filter the properties by entering a text string to match in the Filter text box. For details on these tools, see the Property Selection topic.

Training set value option menu

Choose the value of the property that defines the training set members from this option menu. The menu lists the available values of the chosen property. For example, if you chose a Boolean property, the training set could be defined by those with a value of True for the property.

Test set value option menu

Choose the value of the property that defines the test set members from this option menu. The menu lists the available values of the chosen property. For example, if you chose a Boolean property, the test set could be defined by those with a value of False for the property.

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