How do I make use of fingerprint data generated by Interaction Fingerprints (SIFT) in Canvas, the cheminformatics tool?

You must first import the ligands into Canvas and re-export them, to associate the CanvasUIDs with the structures. You can then run the Interaction Fingerprints, and import the resulting fingerprints back into Canvas. The procedure is as follows.

1. The input to Interaction Fingerprints is a pose viewer (pv.mae) file containing a receptor as the first entry and a set of docked ligands. Separate this file into two files, one containing the receptor and the other containing the ligands. This can be done in the Maestro Project Table, or using the utility maesubset. We will call these files receptor.mae and ligands.mae.
2. In Canvas, create a new project, and import the file ligands.mae from step 1. Then export the ligands as ligands_CUID.mae, for example, ensuring that "Export Canvas UIDs" is selected.
3. Next, import first the file receptor.mae and then ligands_CUID.mae into a new Maestro session. Open the Interaction Fingerprints panel, and generate fingerprints. Export the fingerprints to file as an .fp file, e.g. sift.fp. (If you Export a .csv file instead, you must convert it to a .fp file using canvasCSV2FPBinary.)
4. In Canvas, using the same Canvas project, import sift.fp, ensuring that "Update using Canvas UID" is selected. It is not selected by default.

Now you will be able to use any of the Canvas features that use fingerprints.

Back to Search Results