Create Screening Database Panel

Create a database from a screening run, which can be used in the Hit Analyzer Panel.

To open this panel, you can:

  • click the Create Database link in the Hit Analyzer Panel.
  • click the Tasks button and browse to Ligand-Based Virtual Screening → Create Screening Database
  • Features
  • Additional Resources

Create Screening Database Panel Features

Load screening results text box and Browse button

Load the results of a screening run, such as Glide docking, Phase ligand screening, or shape screening.

Use reference ligand from option menu

Take the reference ligand to insert in the database from the specified source. You can choose the Screening results, a Structure file, the Workspace and the Project Table. The Workspace must contain only a single entry; likewise the Project Table selection must consist of a single entry. A Browse button is displayed if you choose to read a structure file; the ligand is taken as the first structure in the file. The ligand title is reported to the right of the option menu.

Label structures using option menu

Choose the property to use for labeling the structures. The default is the title.

Include extra properties in database option and section

Include properties that are not required in the database. The title, the screening score, and the label (if not the title) are required properties. These properties can be used for filtering hits in the Hit Analyzer Panel.

All properties found option

Include all properties found in the screening results structures in the database.

Selected only option

Include selected properties in the database. A button is displayed to the right, which you can click to display a pane that lists the properties found in the screening results, with a search feature. You can select (or deselect) multiple properties in this pane for addition to the database, by checking or unchecking the box next to the property. Click the button again to close the pane.

Job toolbar

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

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.

Reset button

Reset the panel to its default settings.

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