Select Validation Set Dialog Box

Select a set of structures to use for validation of the QSAR models. The structures are not used in any way in model development, so they are a true test set.

  • Features
  • Additional Resources

Select Validation Set Dialog Box Features

Select structures for separate validation set options

Select an option for the source of structures to use for a separate validation set.

  • From model ligands—Take the structures from the set chosen for building the model. These structures are withheld from the training and test set selection process.

  • From alternate file—Take the structures from a file. When you select this option, a text box and Browse button are displayed, so you can enter the path to the file, or click Browse to navigate to the file. The structures in the file must have the same prediction property as in the model structure set (it must have the same name).

Use random validation set option and box

Choose the validation set at random from the structure source, taking the specified percentage of structures. The default setting for this option and the percentage depends on the structure source: if From model ligands is selected, this option is also selected and the percentage is set to 30; if From alternate file is selected, this option is not selected, the percentage is set to 100 and the box is unavailable.

Apply button

Click this button to make the specified random selection. The button is not available if the Use random validation set option is not selected. The check boxes in the Validation Set column of the structure table are checked for the structures that are selected.

Prediction property option menu

Choose the property to be predicted. This is a duplicate of the menu in the main panel.

Structure table

This table lists the structures available for the validation set, with the property to predict, and a column of check boxes that you can use to select the validation set. These check boxes are automatically checked when you click Apply to apply a random selection. The number of structures selected is reported below the table, along with the total number of structures.

Clear All button

Clear the check boxes in the Validation Set column of the table.

Reset button

Clear all data and reset the panel to its default state.

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