Select Top Poses Panel

Select the top Glide poses from the selected project entries or a file. Runs a job, which can be incorporated into the project or kept as a file.

To open this panel: click the Tasks button and browse to Receptor-Based Virtual Screening → Select Top Poses.

  • Features

Select Top Poses Panel Features

Use structures from option menu

Choose the structure source for the current task.

  • Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.
Open Project Table button

Open the Project Table panel, so you can select the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box.

Keep at most N structures per compound text box

Keep no more than the specified number of structures for each compound. A compound may consist of several ionization or tautomeric states. Structures with the same title are considered to belong to the same compound.

Maximum total structures to report text box

Specify the maximum number of structures (poses) to include in the output file.

Sort by property option, text box and Choose button

Sort the poses by a specified property. Click Choose to open a property selector and choose the property. The property name is displayed in the text box. You can also enter the property name in the text box.

Sort order options

Select the direction of the sort, from Ascending or Descending order of property values.

Job toolbar

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

The Job Settings button opens the Select Top Poses - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes 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.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

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