CDD Vault Update (March #2 2025):  Macromolecule Atomistic Rendering, AI Datasets, Import Inventory Locations, Larger Inventory Boxes, Dark Mode

Full Atom Layout of Macromolecules:

Registering Macromolecules using CDD’s macromolecule editor was enabled in a recent release. Previously, the underlying chemical structure for a specific monomer could be seen by hovering over the sequence. Now, use the toggle to view the entire molecule as a chemical structure drawing from the pop-up. Easily access this view from the search results table and from the specific registration page.

New Dataset for AI Similarity Searching:

In addition to the current datasets (ChEMBL, SureChEMBL, CDD Public, Enamine), Enamine’s REAL diversity set of almost 10 million structures, representative of their 9.6B virtual structure database, is available for similarity searching. 

Given the growing list of datasets, there is now a dropdown that opens when you click the collection icon.

*All datasets were updated to the most recent versions (ChEMBL, SureChEMBL, CDD Public, Enamine, and RealDiversity).

Import Inventory Locations by Unique Box Names:

When importing new samples or updating existing samples, locations can be identified by a unique box name. Quickly assign locations instead of mapping the full location tree. The last column to be mapped for location must be the box location in row and column format (e.g. A5) or index (e.g. 5).

For example, if an inventory box has a unique name, i.e. a barcode '123456', samples can be added to that location by specifying the box name and well location (box 123456 > A01) in the input file instead of the full location tree (Lab A > Freezer 1 > shelf 1 > rack 2 > box 123456 > A01).

Increased Sizes for Organized Inventory Boxes:

The size limit for organized boxes is now 50x50. This increase allows for the creation of standard plate sizes as an organized box location. The example below shows a 1536 well plate as a 48x32 organized box.

Dark Mode User Interface:

Change the view of CDD Vault to Dark Mode. Users can navigate to the Settings > User > Preferences subtab to change their individual settings. This new mode is still evolving and we welcome your feedback.

To provide feedback on features, or if you have questions and want to schedule a demo, please contact support@collaborativedrug.com.