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FTrees: success stories

Uta Lessel, Boehringer Ingelheim says: Using FTrees we generated BICLAIM ... a huge Fragment Space encoding about 5*1011 compounds based on established in-house synthesis protocols for combinatorial libraries.

Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry
B. Wellenzohn, U. Lessel, A. Beller, T. Isambert, C. Hoenke, and B. Nosse
J. Med. Chem., 2012, 55 (24), pp 11031-11041

Karl-Heinz Baringhaus, Sanofi-Aventis says: We were able to identify interesting new chemical classes in several projects with the FTrees technology.
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Markus Böhm, Pfizer says: Remarkably, the scaffolds of all solutions as well as their underlying chemistries are quite distinct to those of the query structures, which underscores the strength of the feature tree descriptor in scaffold hopping.

Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
M. Böhm, T.-Y. Wu, H. Claußen, and C. Lemmen
J. Med. Chem., 2008, 51 (8), pp 2468-2480

Nik Stiefl, Lilly says: ... FTrees being seemingly the best general approach of the pure similarity search techniques.

A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
N. Stiefl and A. Zaliani
J. Chem. Inf. Model., 2006, 46 (2), pp 587-596

Wendy Sanderson, Johnson & Johnson says: We have started screening compounds that were selected using FTrees and we found active molecules with unexpected scaffolds — Very exciting!.
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Andreas Evers, Sanofi says: Based on a consensus-like scheme, a striking hit rate of 100% has been obtained in three out of four cases with Feature Tree models .

Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein- and ligand-based virtual screening protocols
A. Evers, G. Hessler, H. Matter, T. Klabunde
J. Med. Chem., 2005, 48 (17) pp 5448-5465

Michael Bossert, Enamine says: BioSolveIT's fantastic team and its exceptional software platforms have already expanded the borders of Enamine's REAL database. We will continue to evolve this and hope to put billions of our future tangible molecules at researchers' fingertips.

Enamine and BioSolveIT Launch the World's Largest Searchable Chemical Space for Novel Compound Sourcing
Enamine Ltd., BioSolveIT GmbH
press release February 8th, 2018

Monika Rella, GlaxoSmithKline says: In conclusion, FTrees-FS is fast to run ... and the free KnowledgeSpace may be useful for generating ideas, but the real value comes with a proprietary Fragment Space.

Software Review of FTrees and FTrees-FS in Pipeline Pilot
M. Rella
J. Am. Chem. Soc., 2011, 133 (42), pp 17101-17102

Martin Stahl, F. Hoffmann-La Roche says: If the query molecule itself is encoded in the fragment space, it will be found. If not, FTrees builds close analogs, and the FTrees similarity metric is likely to generate a number of different structures with comparable similarity values.

Chemical Fragment Spaces for de novo Design
H. Mauser and M. Stahl
J. Chem. Inf. Model., 2007, 47 (2), pp 318-324

Hugo Kubinyi, BASF says: A highly valuable tool ... is Feature Tree similarity comparisons ... which ... can be performed extremely fast. In this manner, screening hits can be compared in their similarity to a whole in-house compound library, to libraries of commercially available compounds, ..., and to even larger virtual libraries.

Changing Paradigms in Drug Discovery
H. Kubinyi
lecture presented at The Chemical Theatre of Biological Systems, 2004, Bozen, Italy


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