July 26, 2024
Inventory Search Interface:
The new CDD Vault Inventory tab can be enabled by the CDD Support Team. If you wish to enable this tab in your vault please have your vault administrator contact support@collaborativedrug.com.
Search and browse through your registered samples using the new Inventory index page. Locate specific samples using the keyword search, or filter the table by sample/inventory fields. Click on column headers to sort the table, and use the pencil icon on the right-hand side to configure the display. “Export samples” to a CSV file using the link.
Data Parser Improvements:
When transforming your raw data using the CDD Vault Data Parser, the data assignment sections can now be collapsed.
Use the ‘Preview Import Table’ tab to QC reformatted data tables. When the reformatted table is very long, a “Jump to End” link is displayed in the bottom right corner of the screen to quickly move to the last row of data in the Preview Import Table.
Preview PDF Files in the ELN:
Previously, clicking on an attached file would download it. Now, click on the attached pdf to open a file preview window where the full, paginated file can be seen and zoomed in or out. An explicit download icon is also available when hovering over the attachment.
*Note: This feature is only available in the new pre-release version 2 of CDD Vault’s ELN. If you wish to enable the ELN pre-release, please contact your account manager or the CDD Support Team.
Bell-Shaped Curve Equation:
We are excited to announce a new round of features associated with our Curves Add-on. If you are not yet subscribed to Curves, please contact your CDD Vault account manager or the CDD Vault Support Team to discuss enabling these features in your Vault.
Vault Administrators can enable the ‘Bell Curve Equation’ by navigating to the Settings>Vault>Plots subtab. Once the curve fit type is enabled, the Bell Curve Equation can be used in the ‘Plot’ readout definition in a protocol instead of the standard Hill Equation. CDD Vault will automatically calculate the following parameters from the data imported using the Bell Curve Equation:
- Center 1
- Center 2
- Maximum measured (uM)
- Minimum measured (uM)
- N
- Peak (uM)
- Plateau 1 (uM)
- Plateau 2 (uM)
- R squared
- Slope 1
- Slope 2
Please note that plots using the Bell Curve Equation will be available in a future release.
Set a Default Y-Axis Range:
Outliers and exceptional curves can skew the range when viewing plots on the search page. Instead of using the data, specify a default range at the protocol level. Under Protocol Details, edit the plot readout definition to add a custom y-axis range, and save.
Once a custom range is specified, use the new option in ‘Customize your report’ to set it for all plots in the search report table.
Deep Learning Similarity Search Updates:
CDD Vault’s Deep Learning features now include the option to securely search for structurally similar compounds in multiple libraries of public molecules. If you do not have Deep Learning enabled in your Vault, please contact your account manager or the CDD Vault Support Team to discuss enabling these features in your Vault.
Deep Learning structural similarity searches now include results from CDD Public datasets and the Enamine commercial library. Pull results directly into CDD Vault’s Visualization application. Using Visualization, plot structures and calculated chemical properties to analyze, mine and filter these data sets.
Note: Bioisostere results can also be sent directly to Visualization.
ELN for Structure-Masked Users:
Users in CDD Vault that have an access role of Full Access - Biology or Read Add - Biology can be blinded from seeing any chemical structures drawn in CDD Vault while maintaining the ability to upload experimental data.
This update allows structure-masked users to view/create ELN entries. Any ELN entry that has a chemical structure drawn using the structure editor will be inaccessible and hidden from the index page, prohibiting structure-masked users from these entries entirely.
If you would like to structure-mask a user, please contact support@collaborativedrug.com.
This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, data visualization, inventory, and electronic lab notebook capabilities.