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In collaboration with our scientific partner the Center for Bioinformatics (ZBH) of the University of Hamburg, BiosolveIT is proud to announce web access to its rapid descriptor technology FTrees. The use of FTreesWeb is free of charge. Here, the FTrees descriptor is built into an easy-to-use query tool for quick similarity searching of a single compound against a selection of different libraries. FTrees compares molecules based on an alignment while avoiding the necessity of dealing with conformational flexibility. This makes it a highly efficient tool for similarity searching facilitating virtual HTS. The ability to detect novel molecular scaffolds is one of several features special to FTrees.
Here is how it works:
The web interface takes SMILES as an input. The user can choose to interactively draw the molecule of interest with Peter Ertl's Java application JME, or to simply cut'n'paste the SMILES string. In FTreesWeb a few compound libraries are pre-installed, among them the widely known lead-like subset of the ZINC compound database by Brian Shoichet. A maximum of 50 compounds can either be displayed on a results page or sent to you via email.
We invite you to explore additional options yourself at:
http://public.zbh.uni-hamburg.de/ftrees/query.py
Help buttons '?' give quick access to short descriptions of the different selections, options and algorithms. More technical details about the underlying search engine can be found on the FTrees web page. As always we are interested in your feedback. Please email any complaints or suggestions to FTreesWeb@BioSolveIT.de. Obviously, positive feedback is also welcome.
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