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By: Asked from Israel

What tools are available for clustering small molecules ?

What tools are available for clustering small molecules ? (I have a set of say 1000 small molecules and I want to select a non-redundant diverse set)

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chaninmt [ Editor ]

You can cluster small molecules using ChemmineR, which  is an R package for mining small molecules. There is an online version available (http://bioweb.ucr.edu/ChemMineV2/chemminer/), where you can upload your compounds as SMILES and perform clustering using the web’s structural descriptors.

More information on the software is available from their published article at http://bioinformatics.oxfordjournals.org/cgi/content/full/24/15/1733

Hope this helps!

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