Spring into Discovery: Finding New Scaffolds with FTrees
As the flowers begin to bloom and we kick off the spring season, it is the perfect time to refresh your lead discovery strategy. This month, we spotlight FTrees (Feature Trees), our specialized algorithm designed to look beyond simple atom-to-atom matching to find the functional essence of a molecule.
What Does FTrees Do?
- Represents molecules as tree structures to capture overall topology.
- Compares molecules based on physico-chemical property profiles.
- Screens billions of molecules in roughly 5 minutes.
- Visualizes similarity through intuitive alignment and color coding.
Why Choose FTrees?
While standard fingerprints focus on exact structural matches, FTrees takes a “fuzzy” approach. It perceives molecules as a collection of pharmacophore features arranged in a specific topology. This makes FTrees an excellent orthogonal method to molecular fingerprints, often finding relevant chemistry and hits that other 2D descriptors might overlook. Instead of solely focusing on the structural aspects, it treats molecules as targets with specific property arrangements.
Master the Art of Scaffold Hopping
The primary strength of FTrees is its ability to find molecules with similar biological properties but entirely different central scaffolds. When navigating a hit list, structural similarity typically decreases as you move down the results. For those seeking the most interesting results, the similarity range between 0.7 and 0.9 is often the sweet spot. In this range, molecules are similar enough in terms of their pharmacophore properties to remain active but are highly enriched with successful scaffold hops.
From Hits to the Lab
FTrees navigates vast chemical landscapes to retrieve compounds that are not only relevant but also synthetically accessible. Through our collaborations with trusted partners, the Chemical Spaces you search contain “make-on-demand” molecules. This ensures that your most promising findings can be quickly synthesized and utilized in your drug discovery and design projects.
Access the Tool of the Month!
You will receive full access to FTrees for the entire month of April, giving you the opportunity to explore trillions of possibilities as you spring into your next project.
The license will be valid until April 30, 2026 and can be used for:
Note: To use this license, you will also need to download either infiniSee or the standalone FTrees command-line version. Chemical Spaces are available here.