Build and Apply QSAR/QSPR Model Panel

QSPR, ML

Build and apply individual QSAR/QSPR models from a selection of regression and classification methods.

To open this panel: click the Tasks button and browse to Discovery Informatics and QSAR → Build and Apply QSAR Model.

To open this panel in Material Science Maestro: Clickclick the Tasks button and browse to Materials → Informatics → Build and Apply QSAR Model

  • Features
  • Additional Resources

Build and Apply QSAR/QSPR Model Panel Features

Task options

Choose the task to perform. The choice determines what is displayed in the rest of this panel.

Build task

Select the Build task to build a QSAR model and show the options for the Build Task.

View/Apply task

Select the View/Apply task to inspect the results of a QSAR model and apply the model and show the options for the Apply Task.

Start with existing model option menu

Select Browse to load a previously generated QSAR model .mlzip file.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Build and Apply QSAR Model - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

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