CDD Vault Update: Unions, Complements, and Exclusive Disjunctions! Oh My!

Unions, Complements, and Exclusive Disjunctions! Oh My!

In this release we round out collection-based search with “Not In”, “OR” and “XOR” logical operations that may be performed on multiple collections. And if you accidentally added a molecule to a collection, you can now remove it and keep your collection current.

Complements

Remember how you can search within a collection? Now you can do the reverse, and choose to search any molecules Not In a specific collection. For example, if you add every screened molecule to a collection called “Tested”, you can easily identify any newly added molecules that still need to be screened.

Not_in

Disjunctions

You can create an OR search to find the disjunction, or union, of two or more collections.

Exclusive Disjunctions

The XOR search term stands for “Exclusive OR”, and allows you to find non-overlapping molecules between the searched collections. It is the opposite of an AND search. Since this search logic may be hard to remember, we provide handy Venn diagrams to help illustrate the set of results.

Venn_diagrams

Add/Remove Individual Molecules

Good news everyone! You are now able to remove molecules from collections, as well as add individual records one at a time. So go ahead, add that last compound you found at 2am to the “Leads” collection. You can remove it next morning before anyone else notices. Look on the Molecule Details page for the Collections tab. Here you can add and remove the molecule from collections.

Molecule_collections

You can also easily add a molecule from the Details page side-bar. With the next release you will be able to pick and choose individual molecules directly from the Search page.

Molecule_sidebar

Other Enhancements

If you are trying to eyeball the IC50 for an incomplete or problematic curve, you can now refer to the precise coordinates we display on expanded dose-response plots. Click on the plot to open the dose-response window, and simply mouse over the curve to see the x and y coordinates.

Dose_response_coordinates