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CDD Vault Update: Smörgåsbord!

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October 12, 2012

This release has something for everyone, from project managers to vault admins, and from informaticians to lab techs.

Dashboard Reports

As a project manager or a lab’s PI, you want a quick summary of your group’s progress. One click away from the Dashboard is the new Reports tab, which shows your team’s productivity over the last 30 days. The date range is fully customizable so you can create reports for any time interval.


For each of your projects, the report shows the total number of molecules, batches, protocols, runs, and even individual readouts (assay data-points) created during the selected time span. You can also download the report for easy sharing.

Run and Protocol Exports

As a researcher generating assay data, you care deeply about the quality and details of the results. (You do care about that, don’t you?) With this new export feature, you can quickly download all the data from a protocol or a specific run, including molecule structures, plate map, plate Z’ factors, control data, and both raw and calculated results. This is intended to be an easy way to get the data into your favorite visualization or analysis software.


The link can be found in the side-bar of the run and protocol details pages, or at the top of the Data Summary tab:


Custom Search Table Defaults.

Do you want particular columns to be included by default in all your search results? Lucky for you, a new section in Vault settings lets an admin select some molecule attribute columns to show by default when a search is performed. For example, always show MW, FW, and Salt information in the search results table. This is a global setting that applies to all users, across all projects. Individual users can still customize their search results by changing display options for any particular search.


Vault Administrators will see a new tab under Manage Vault, called Display Defaults. Clicking Edit vault search defaults opens the interface of available fields: any of the molecule or batch attributes may be added, but no protocol fields can be included here.


Batch Level Dose-Response plots

Escaping the dose-response thicket has gotten even easier with batch-level plots. When display options are set to Run/Batch or Details or Flag Outlier modes, the curves of individual batches are shown as separate plots. The screen-shot shows how to switch modes for an individual molecule.


Switch the view back to summary mode to see overlayed curves. This setting applies to exported results as well, so make sure to set the display options before exporting to excel.


Import data tab with file history

The “Import data” tab gets a make-over, adding all previously imported files to the main Import tab. Now you can see all of your file history immediately, and resume working on a file you may have started earlier. The most recent files are listed at the top, together with their progress status and available actions.

  • If you have previously uploaded a file, but did not finish mapping it, you can “continue mapping”
  • If you have previously rejected a file, you can “import again”
  • If you have successfully imported a file, you can “explore data”


Click on the arrow in front of the file name to download or delete the file, and to see more detailed history.


Flexible Vault Locking

This is the first in a series of updates to allow you to do more things while you wait for that large file to import.


The following table describes what you can now do Tick and what is still locked Lock with today’s release.

Create/Add Edit Delete/Remove
Protocol Tick Tick Tick (*)
Run Tick Tick Tick (*)
Readout Definition Tick Tick Tick (*)
Dose-Response Calculation Tick Tick Tick (*)
Hit Definition Tick Tick Tick
Control Layout Tick Tick Tick
Readout Tick Tick Tick
Molecule Lock Lock Lock
Batch Lock Lock Lock
Plate Lock Lock Lock
Reference Tick Tick Tick
File Attachments Tick N/A Tick

(*) so long as they are not directly involved in a data import that is currently in progress

We still need to lock actions such as creating new molecules, because the molecule names could conflict with names in the file that is being imported. However, there are a number of major improvements we can make to the import workflow, so stay tuned.

Other Stuff

One additional item worth a mention is the increased Excel Export size. A maximum of 10,000,000 total cells can be exported, which means that if you export a protocol with 1 readout for each molecules, you can get up to about 3,300,000 molecules in a single file. We cannot guarantee that your computer or Excel version can handle that though, and strongly encourage you to export to computer-friendly CSV files.

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 registrationstructure activity relationshipchemical inventory, and electronic lab notebook capabilities.

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Know that CDD Support is here to help you reference CDD Vault in your talks, posters, or other presentations. Contact us if you want assistance with:

  1. Documenting algorithms used within CDD Vault;
  2. Creating screen shots;
  3. Proofreading slides; or
  4. Any other tasks.

Whatever you need, we're always ready to help!

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