Clustering of Molecular Compounds with BioDICE Clustering Visualization Tool

Created: 2013-05-29 13:09:50      Last updated: 2014-01-09 11:22:28

This workflow downloads an input set of molecular compounds in SMILES format, using Chemspider service. The most frequent molecular fragments are extracted by means of MoSS tool (see http://www.borgelt.net/moss.html) , in order to obtain a set of features for each compound. Then a clustering and a visual exploration of the input dataset is performed by BioDICE service (see http://biolab.pa.icar.cnr.it/biodice.html), implementing Fast Learning Self-Organized Map (FLSOM) algorithm. Finally the output is a list of compounds for each cluster. The workflow requires as input a text file with a list of compounds names (or Chemspider IDs) and a file with a list of MoSS minimal support focus values (see MoSS docuemntation http://www.borgelt.net/doc/moss/moss.html for a detailed description).

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