Maestro to LiveDesign Export Panel

Export structures and data from a Maestro project or file to a LiveDesign project.

To open this panel: in the Maestro main window, choose File → Export to LiveDesign.
To open this panel from the entry group for the results of a Glide docking job, and load the results, use the Workflow Action Menu .

Using
Features
Additional Resources

Using the Maestro to LiveDesign Export Panel

If you are already connected to your LiveDesign server, the panel opens immediately. If you are not connected to your LiveDesign server, the Connect to LiveDesign Dialog Box opens first.

The Maestro to LiveDesign export facility consists of two connected panels.

In the first panel you choose the source of the structures whose data you want to export, and specify the entry type of the structures.

In the second panel you select the LiveDesign project and report, choose the properties to export and the destination in the report to which the properties will be exported. You then perform the export.

You can navigate between these two panels using the Next and Back buttons to choose different structures and export to different projects and reports.

Click Run to perform the export. Before the final export, a summary panel is displayed, giving details of the export and the destination of the structures and data in LiveDesign.

In the summary panel, you can click Export to LiveDesign to proceed with the export or Cancel to go back. Upon proceeding with the export, a dialog opens with a link to the uploaded LiveReport.

For Biologics / Others exports, this dialog also explains how to remove the exported data from the LiveReport later, using the LiveDesign Manage Files facility or by contacting your administrator.

Note

Each Maestro session will have own ldclient log file, with the naming format: `ldclient_YYYY-MM-DD_HH-MM-SS_UUID.log`.

The Directory for log files is: `{schrodinger temp directory}/ldclient_logs`.

Maestro to LiveDesign Export Panel Features

Structure selection panel
Property selection and export panel

Structure selection panel

In this panel, you choose the source of the structures that you want to export to LiveDesign.

Structure source option menu

Choose the structure source for export to LiveDesign.

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.
Workspace (n included entries)—Use the entries that are currently included in the Workspace, treated as separate structures. The number of entries in the Workspace is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and include or exclude entries.

Open Project Table button

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

Entry type option menu

Choose the type of entry to be exported to LiveDesign. This is used as a filter on the structures so that structures which do not match the entry type are ignored. The available options are Ligands, Docked Poses, Receptor-Ligand Complexes, Covalent Docking Complexes, Organometallic Compounds, and Biologics / Others. A description of the chosen entry type and its requirements is shown below the option menu.

Note: For the Docked Poses option, the first structure is always chosen as the receptor.

Note: For the Biologics / Others option, you can either register new entities or append data to existing entities in a single export, but not both.

Structures to export text

This text gives a summary of the structures that will be exported. The number of total entries is displayed, followed by a breakdown of those entries by entry type in parenthesis.

Next button

The Next button takes you to the property selection and export panel.

Property selection and export panel

Export to LiveReport options

Choose the means of specifying the LiveReport to export to. The choice determines the controls that are displayed immediately below.

Existing LiveReport option

Select the option to export to an existing LiveReport by specifying the Project and LiveReport or by pasting a URL or ID.

Project option—Choose the LiveDesign project you want to export the data to. The dropdown menu lists the projects that are available on the LiveDesign server you connected to. From the LiveReport dropdown menu, select a LiveReport from the Project selected.
Paste LiveReport URL or ID text box and button—export to the LiveReport specified by a URL or by a report ID (number). Paste or type the URL or the ID in the text box. You can choose recently used LiveReport URLs or IDs from the dropdown menu that appears when you click the text box. Click the Load button to the right of the text box to load the information specified by the URL or ID. The project and LiveReport associated with the URL or ID are reported below.

New LiveReport option

Select the option to export to a new LiveReport by specifying the Project, name, and template to use.

Project, Name, and Template fields—Choose the LiveDesign project you want to export the data to. The dropdown menu lists the projects that are available on the LiveDesign server you connected to. In the Name field, enter a name for the new LiveReport. You can also select a template (or blank template) to use from the Template dropdown.

Map Maestro properties to LiveDesign properties section

Mapping template option and menu

Save and load maps of Maestro properties to LiveDesign fields. The maps are used to populate the columns in the Map Maestro properties to LiveDesign properties table. Saving maps and reloading them avoids having to specify the mapping of each Maestro property to the corresponding LiveDesign column every time you perform an export.

Select the Mapping template option to enable the dropdown menu to its right, then choose an existing mapping from the menu. The option is deselected by default. When it is deselected, the dropdown menu is disabled and its selection is cleared.

Clicking on the "..." to the right of the Mapping template dropdown opens the Export Mappings Manager Dialog Box, where you can Create New, Edit, and Delete mappings, as well as to Import or Export mappings.

Click the Reset to Defaults link to clear the mapping selection and deselect all Maestro properties chosen for export.

Register new entities and Append data to existing entities options (for Biologics / Others export only)

Choose how the selected structures are exported to LiveDesign:

Register new entities—Upload the structures to LiveDesign as new entities, with autogenerated IDs. Structures that match entities already registered in LiveDesign are skipped.
Append data to existing entities—Append 3D data and properties to entities that already exist in LiveDesign. Appending data does not overwrite existing data. To remove appended data, use the LiveDesign Manage Files facility or contact your administrator.

Select Maestro properties: n selected link and menu

Click the n selected link to open a menu and choose the Maestro properties that you want to export. Only the properties that you choose to export will be exported. n is updated to show how many properties you have selected. Note: A warning icon will appear if a mapping is created with a property which is unavailable in the Project Table. You can still continue, but these unavailable properties will not be exported.

The properties are shown in a tree. You can search for the properties you want by typing in the search bar. The list is filtered as you type. To remove the filter, delete the text.

By default, 3D Data will be checked when the panel is launched from Maestro. A folder called 3D Data is automatically created and all 3D data will be placed in that folder by default. The 3D Data item is not a Maestro property, but represents the 3D structures which will be exported to LiveDesign. For covalent docking, the entire receptor-ligand complex is exported as the 3D structure, but the 2D structure shown in LiveDesign is that of the undocked ligand. Note: For Biologics / Others export, when Register new entities is selected, 3D Data is selected automatically and cannot be cleared, and the 3D structures are exported to the Entity (3D) column. When Append data to existing entities is selected, you can choose whether to export 3D Data. This option is available only when you are connected to LiveDesign 26-3 or later.

Properties table

This table lists the Maestro properties that have been chosen for export, and allows you to map them to a LiveDesign column folder and property. The table has three columns.

Maestro Property—Name of the Maestro properties that were selected in the Maestro properties list.
LiveDesign Column—Name of the model or assay column folder in LiveDesign that you want to add the data to. Opens the LiveDesign Column Pane.
LiveDesign Property—Name of the column in the LiveDesign report that will display the Maestro property. Opens the LiveDesign Property Pane.

Match existing compounds by options and menu

Match existing compounds in the LiveReport by the property chosen from the following options:

Structure—Match the compound by its 2D structure.
Corporate ID—Match the compound by the corporate ID stored in a specified Maestro property. A Select column button is displayed. Click this button to open a property selector so you can select the Maestro property that contains the desired corporate ID. Note: If you select more than one entry with the same Corporate ID, only the first instance will be exported.

For Biologics / Others export, this option is shown only when Append data to existing entities is selected. In this case, Structure matching is not available and Corporate ID is selected automatically. If a compound does not have a corporate ID, it is matched by structure.

Choose data accessibility options

Choose where the exported data can be accessed in LiveDesign from the following options:

Unpublished—Export the data so that it is only accessible for the selected LiveReport.
Published—Export the data so that it is accessible from any LiveReport within the selected project.

Not present when Biologics / Others is selected as the entry type.

Use pose name option and button

Choose a name template used for naming the exported poses. After checking the option, text displaying the current name template appears below. Click the Define button to set up the name template. Opens the Pose Name Specification dialog box, in which you can specify a short prefix to be used for all poses (Custom text box), then check the Include structure property option to select a structure property for the rest of the name (Select button). The prefix should be short as there is not much space in LiveDesign for the name. It should include any characters to separate it from the structure property, such as space or underscore. The structure property can be a string or a numerical value, such as a binding free energy. If a property is not given, the pose names will all be the same.

Structures to export text

This text gives a summary of the structures that will be exported. The number of total entries is displayed.

Job name text box

Specify a name for the export task.

Restore settings from last export option

This option is disabled by default. Select this option to clear the table and restore the settings used in the last export.

Next button

Display a summary of the export and its destination in LiveDesign for confirmation, then start the export. The job is run asynchronously, so you can continue with other work while it runs. When the export finishes, a dialog opens with a link to the uploaded LiveReport.

Note: If the user does not have Administrator permissions for a project involving generic entities and clicks Run, an error message will appear stating that only Admins and Project Admins have permission to export generic entities.

Cancel button

Go back to the panel for selecting structures from the Maestro project. This allows you to choose a different set of structures and add their properties to LiveDesign.