FTrees and FTrees-FS

Overview

FTrees (Feature Trees) is a molecular descriptor based on the idea of reduced graphs. Here, the covalent structure of the essential building blocks of a molecule represents this molecule. The comparison of molecules with FTrees enables scaffold hopping because the chemical structure of the individual building blocks is of minor importance.
FTrees can be used to screen fragment spaces (FTrees-FS). The necessary double dynamic programming is a deterministic and precise method to search for similar molecules in fragment spaces. FTrees and FTrees-FS are licensable by BioSolveIT GmbH. More details can be found at https://www.biosolveit.de/wp-content/uploads/2022/03/FTrees.pdf.

The software LoFT [1] for designing focused chemical libraries is also based on FTrees and the principle of chemical spaces.
[1] Fischer, J. R.; Lessel, U.; Rarey, M. LoFT: Similarity-Driven Multiobjective Focused Library Design. J Chem Inf Model 2010, 50 (1), 1-21. DOI: https://doi.org/10.1021/ci900287p

Software Availability

A standalone version of FTrees can be licensed at https://www.biosolveit.de/products/#FTrees.

References

Rarey, M.; Dixon, J. S. Feature Trees: A New Molecular Similarity Measure Based on Tree Matching. J Comput Aided Mol Des 1998, 12 (5), 471-490. DOI: https://doi.org/10.1023/a:1008068904628
Rarey, M.; Stahl, M. Similarity Searching in Large Combinatorial Chemistry Spaces. J Comput Aided Mol Des 2001, 15 (6), 497-520. DOI: https://doi.org/10.1023/a:1011144622059