June 9, 2023
Hello, CDD Vault users, welcome to the June 2023 Vault Snack. The CDD Development team has been hard at work deploying new features into the CDD Vault Visualization tool. These have received rave reviews from users, so I thought I’d provide a quick review of these exciting enhancements.
Cluster Analyses
The CDD Vault Visualization tool now has a new “plot type” for clustering. (As an example, one could have a scatter plot of Inhibition/Activity scores versus a chosen chemical property, where the dots are colored by Cluster ID). Clicking the Cluster analysis tool will:
- Give you an option to set a Tanimoto similarity threshold
- Perform the clustering algorithm across all structures
- Add a new “Cluster ID” column to the data table
R-Group Decomposition
The new “R” button is located in the Plots section at the top of Visualization. Users can select one of the suggested fragments or draw a “core” and then visualize the R-group substituents for the Molecules in the table containing that core. In addition to the R-group plot that is generated, the core and substituents for each molecule are automatically added into the data table, where you might use the color coding options for each additional column to explore your data tabularly.
SuperSAR Visualization Tool
A “SuperSAR” feature provides an easy way to filter based on SAR fragments for a given set of Molecules loaded into Visualization session. The Molecule column in the data table includes a filter icon next to each chemical structure.
This SuperSAR filter tool will present a list of fragments of the molecule. Then, you may choose a fragment to perform an SSS query across all Molecules currently selected in the Visualization panel using that fragment.
CDD Support is always happy to schedule a working session to review these, or any other, features in CDD Vault. Just email CDD Support to schedule your feature review!
If this Vault Snack leaves you hungry for more, all previous Vault Snacks can be found here and as always, feel free to contact CDD Support - we are available to help you succeed in using CDD Vault.