Running Predictions or Queries

The fastest way to create a prediction or query is to open or draw a structure and use the default settings in the relevant program.

To create a prediction or query using the default settings:

  1. Click , then select and open a Molfile. The structure name is shown and selected in the Predictions pane, and the structure is shown in the structure editor.

  2. Click the relevant program button to start the prediction or query processing.
    Derek Nexus prediction
    Sarah Nexus prediction
    ICH M7 prediction
    Meteor Nexus prediction
    Vitic Nexus query
    A connection to online Vitic must be set up prior to running a Vitic Nexus query. See the Searching Vitic Nexus help topic for more details.

  3. The prediction or query name is listed in the Predictions pane and the results are shown in the results panes.
    See the relevant program help for details of the results panes and understanding your results.

  4. To quickly create a report of your results using the default settings in your program, see the topic Creating Reports.

Notes

To change any settings before you run a prediction or query, click the 'down arrow' next to the program button. See the relevant program help for details of the setup pages for the program.

In Derek Nexus, Sarah Nexus or for ICH M7 predictions, you can select more than one structure and create a single prediction for the selected structures. This is known as a batch prediction. Refer to the topics in the Derek Nexus, Sarah Nexus and ICH M7 help for details.

The ICH M7 prediction runs a Derek Mutagenicity and Sarah Nexus prediction. The results are grouped under the ICH M7 heading, as shown,

but the predictions themselves are separate. Selecting either the Derek or Sarah prediction displays the appropriate result in the Nexus interface as normal.