Posts by Jasmyne Bunin

Readout definitions: more flexible averaging You can now choose a different level of aggregation for each average readout, whereas previously the aggregation level was uniformly set for all readout definitions in the vault. The available aggregation levels are as follows: Batch/Run is good for replicate data in a single experiment (run). Replicated data from the…

This release makes it easier for you to avoid registering duplicate structures and includes a collection of other enhancements. Tautomeric structure detection When new structures are registered in the CDD Vault, they are compared to existing molecules. If equivalent structures are found by InChIKey, a suspicious “unintentional duplicates” event is reported. When this event is…

We’ve upgraded our chemistry software and replaced the structure editor. The new ChemAxon Marvin Javascript-based structure editor loads faster and won’t break every time there is a Java security update. Snazzy! New structure editor Marvin for JavaScript, the new structure editor, is used throughout the CDD Vault. It loads quickly, is independent of Java, and will…

This release brings a collection of handy enhancements to your searches and reports. “Not in” protocol search Have you ever wanted to find molecules that have NOT been tested in an assay so that you can schedule them for testing? With this release we add a “not in protocol” search that allows you to do…

Update structureless molecules en masse (For vaults that use CDD’s molecular registration system) If you work in a vault with a registration system, you previously had to manually update each structureless molecule when the structure became available. That’s fine for the one-off compound, but a drag for a whole compound library. Now you can bulk…

The last two releases brought you files-as-readouts. Now you can treat files as a special type of batch field. What does this mean? It means that you can associate images and other files directly with your structures! NMR spectra, MSDS sheets, crystal structures, requisition forms; you get the idea. Vault administrators will need to define…

Bulk file import Last week we debuted files-as-readouts: the ability to attach a file to any experimental result, and view a preview of the file’s contents throughout your CDD Vault. But what if you have 10,000 files you’d like to store? Here’s how: multiple files can now be attached during a single import by uploading…

In the informatics world, a picture may be worth a thousand numbers that you don’t have to enter. Just attach your image, plot, graph, or file and view it right next to your numeric assay results. In this release we introduce the ability to attach files to protocol readout rows so that image previews and…

This release brings many sought-after enhancements for dose-response curve fitting, such as overriding IC50s and constraining fit parameters for individual curves. Plus much more; keep reading to find out! Amidst all of these features for biologists, we’ve added one new feature for chemists especially: preserving molecule orientation as drawn. For chemists Preserve molecule orientation and…