May 19, 2025
PDB Viewer in Reports:
Thumbnail previews are now shown for all PDB attached files, including the search report table. The images are interactive; users can move the structure around and zoom in or out.
Click the thumbnail to launch a larger window with display options. Zoom in on the active site, expose the solvent accessible and excluded protein surface, and the van der Waals forces of the protein and ligand. The last view automatically persists in the thumbnail.
AI Similarity Search Link in Report Table:
Begin a Deep Learning structural similarity search from a result in the search report table.
To display the link below a chemical structure, “Customize your report” and check the box next to “DL Similarity”. Launch the similarity search by simply clicking the link.
Registration IDs are Displayed in AI Results:
When using one of the AI tools to generate bioisosteres or run a similarity search, registration IDs for molecules registered in your CDD Vault will display automatically. Users can quickly discern whether a suggested structure has already been registered in their Vault and with one click, see all associated data.
If you do not have the AI Add-on enabled in your vault, please contact your account manager or the CDD Vault Support Team to discuss enabling these features.
Inventory Unit Conversion
Users can now update the units associated with a sample. This is necessary when dissolving a solid sample in a solution in the same sample container. Or when creating a new sample from a debit, where the amount debited is a solid and the new sample is a liquid.
Visualize Batch Data:
Launching data from the CDD Vault registration system to CDD Visualization aggregates to the parent molecule level. Users will now have the option to aggregate data to specific batches after launching data to the app.
Nucleotide to Amino Acid Sequence Translation:
Translate amino acid sequences from DNA or RNA sequences by uploading a file to the Import Data tab and choosing the “Compose macromolecule from columns” option. Choose the “Linear peptide sequence” option and check the box to “Translate DNA/RNA codons into amino acid codes”. Stop codons are considered in the translation of sequences. Preview translated amino acid sequences in the right-most column of the file preview. Hover over an amino acid sequence to enlarge the view. After processing the macromolecule composition, continue to map columns to CDD Vault as usual for the entity registration process.
Smooth Circle Peptides:
Vault Administrators now have an option for the Full atom layout of a cyclic peptide. To enable the smooth circle display, navigate to the Settings>Vault>General subtab, “Edit Vault Settings”, and check the box next to “Full atom export: Use smooth circles for cyclic peptides”. Make sure to save changes. To see the full atom layout for a cyclic peptide, click on the entity image and select the “Full atom layout” checkbox.
To provide feedback on features, or if you have questions and want to schedule a demo, please contact support@collaborativedrug.com.