Ligand Designer - Enumeration Settings Dialog Box

Ligand Designer - Enumeration Settings Dialog Box Features

• R-Group Library options
• Include diverse library if fewer than N poses are found option
• Maximum number of ligands to enumerate option
• Create R-Groups link
• Reset button

R-Group Library options

Choose an option for the R-group library to use:

• Default—use the default library. The default depends on the workflow, and chooses the relevant purpose-made library for the task, depending on the site or interaction. (These libraries are available on the Custom menu.)

• Custom—choose the R-group library to use from the menu. This menu contains a number of libraries assembled specifically for use with the Ligand Designer, as well as other built-in libraries. It also includes any R-group libraries you have created yourself with the R-Group Creator Panel. You can also load an R-group library from a file, by choosing File and navigating to the desired library in the file selector that opens.

  When you close the dialog box, the settings button in the banner is colored blue, to indicate that a custom library is being used. The library selection is preserved across Maestro sessions, and the last file loaded is also remembered across sessions.

Include diverse library if fewer than N ligands are found option

Select this option to try some diverse fragments to add if the selected library does not produce enough poses. This adds the Diverse R Groups library on the Custom menu.

Maximum number of ligands to enumerate option

Select the maximum number of ligands to enumerate, up to 3,000. Ligands must have been enumerated, docked, and passed all filters.

Create R-Groups link

Create R groups in the R-Group Creator Panel, which you open by clicking this link.

Reset button

Reset the dialog box to its default settings.