CDD Vault Visualization provides a new “SuperSAR” feature for exploring SAR fragments for a given set of Molecules loaded into Visualization. Whether you're sending data from your private, secure CDD Vault or importing a data file into the Visualization tool, you are now able to examine structure–activity relationships (SAR) using SuperSAR, CDD Vault's cutting-edge SAR analysis tool.
Once your data is loaded into the CDD Vault Visualization tool and structures are analyzed, a new filter icon will display next to each chemical structure in the Molecule column of the data table.
The filter panel will present fragments of the molecule structure, grouped by the number of connection points.
Once the list of fragments is displayed, click a specific fragment to perform an SSS query across all Molecules currently selected in the Visualization panel using that fragment.
Noteworthy tips:
- Molecules are fragmented by breaking bonds between rings and side chains/linkers.
- A fragment that is a substructure of a larger fragment is only shown if the number of molecules associated with the fragment is different.
- The Visualization filter panel, located on the right side of the tool, shows when the data set is currently filtered by a SuperSAR fragment.