May 21, 2012

CDD Vault Update: Molecule Collections

Have you ever wished CDD tracked your lead molecules or allowed you to restrict searches using a list of molecules or even combinations of lists? Wish no more: we are introducing molecule collections. With this first release, you can create collections and search using one collection at a time. Even better, the next 3 releases will add more advanced features.

Collection Curation

You can create collections based on search results. Once you have loaded a table of results on the Search page, look for the “Add results to collection” link at the top of the table.

If you click on the link, a form opens that lets you save a new collection, or append the molecules to an existing collection.

Add_to_collection_form

Collection Sharing and Visibility

When you save a collection, you can either select to keep it private or share it with everybody else in a project. Three important points regarding collections and sharing:

Molecules can be added to a collection even if they are not shared with the collection's project.
Adding a molecule to a collection does not automatically share the molecule with the collection's project.
Project members will only see the molecules of the collection that are accessible in their context. If the molecule is not in one of the member's projects, the molecule will never be revealed.

Collection Management

All your collections can be found under a new tab of the Explore Data page, next to Saved Searches, aptly named Collections.

Collections_tab

Similarly to saved searches, you can mark useful collections as favorite, sort and filter collections, and delete collections. Want to see which molecules are in the collection? Simply click on the number of molecules. Since the molecules are shown using the search page, you can even filter further using other search criteria.

Searching Using Collections

A collection can serve as a starting point for subsequent searches, where additional criteria, such as chemical properties, structure, or protocol filters, are applied only to the sub-set of molecules in the collection. For example, you can search the molecules in the “Hits” collection that have a logP between 3.5 and 4.2, and a pKa in the physiological pH range.

New_search_form_with_collection_criteria

What's Next?

Collection management one molecule at a time: Add or remove a molecule from any collection right from the molecule page.
Advanced boolean operations on collections: Find all molecules that are not in a collection (NOT IN), in two or more collections (AND), in at least one collection (OR), or exclusively in one collection or the other (XOR).
Search results curation: Select which molecules get plotted, exported, or added to a collection right from the search results table.

Collection support is an exciting new realm and we want to make it great for you. If you have feedback, please feel free to contact support.

Tag(s): CDD Vault Updates , CDD Blog