Sending data to Orion

When accessing MMDS inside Orion, data from MMDS can be sent into Orion as a new Orion Dataset.

Send To Orion video

This short video walks through the entire process:

Creating Orion datasets from MMDS

The ‘Send To Orion Dataset’ dialog is accessed from this icon for each site:

This will pop up a dialog allowing you to choose in which Orion project to create the dataset and you will also have the option to go directly to the 3D modeling page with this data loaded.

Options for sending data into Orion

1. Choose which Orion project that will receive the new data.

2. Choose if you want to switch views into the 3D modeling window

3. If changing to the 3D window, do you want to clear out previous structures

4. If you want the OEDesignUnit, check here.

5. If you want to send the protein/target, check here and update the title the new dataset will get

6. Choose among available components. These will be merged into a single molecule in the new Orion dataset.

7. If you want the ligand as a separate dataset, check here.

8. If you want a separate dataset with the pre-built OEReceptor (for OEDocking/POSIT), check here. (Note this is not necessary, as the receptor attached to the OEDesignUnit is preferred for OEDocking/POSIT)

Searching FastROCS with the current ligand

Instead of going directly to the 3D window, you can use the same dialog to send the ligand to FastROCS and do a search there.

1. Choose which Orion project that will receive the new data.

2. Choose “Search FastROCS with ligand”

3. Make sure the Ligand entry is checked.