ChemoProfiling.org: a free analytical platform for the explorations and interpretation of high content/throughput screening data
ChemoProfiling.org is a collection of computational tools for analyses and interpretation of high content/throughput screening (HTS) data. As input ChemoProfiling.org accepts screened molecules divided into active vs. inactive lists. As output, enriched molecular properties (molecular substructure, protein target or phenotypic bioactivity) significantly associated with molecules found active are reported. Molecular properties are either directly computed from the molecule (i.e. chemical substructure) or extracted from previous HTS screens where the molecule has been reported as active (i.e. inhibition/activation of protein target or a phenotypic activity). Along with enriched single properties ChemoProfiling.org implements datamining algorithm to identify enriched combinations of properties. Finally, datamining tools such as BioActivity Spider or PhenoThera provide possibility to query further functional information for identified properties (i.e. other HTS screens where the chemical substructure, protein target or phenotypic activity was enriched among active molecules).
The result of HTS screen could be commonly reduced to a list of active vs. inactive molecules (Figure 1).
Figure 1. Typical pipeline of HTS screen.
ChemoProfiling.org exploits both ab-initio information on molecular structure of submitted molecules (chemical substructures) as well as abundance of external information on the chemical/biological activities for submitted molecules extracted from previous HTS screens (assuming that molecules from your library was screened intensively and screening results have been deposited in chemical data repositories).
Figure 2. ChemoProfiling Platform analitical pipeline.