Open Access Research article

Comprehensive data-driven analysis of the impact of chemoinformatic structure on the genome-wide biological response profiles of cancer cells to 1159 drugs

Suleiman A Khan1*, Ali Faisal1, John Patrick Mpindi2, Juuso A Parkkinen1, Tuomo Kalliokoski3, Antti Poso4, Olli P Kallioniemi2, Krister Wennerberg2 and Samuel Kaski15*

Author Affiliations

1 Helsinki Institute for Information Technology HIIT, Department of Information and Computer Science, Aalto University, PO Box 15400, Espoo, 00076, Finland

2 Institute for Molecular Medicine Finland FIMM, University of Helsinki, PO Box 20, Helsinki, 00014, Finland

3 CADD, Global Discovery Chemistry, Novartis Institute for Biomedical Research, Basel, CH4002, Switzerland

4 School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, PO Box 1627, Kuopio, 70211, Finland

5 Helsinki Institute for Information Technology HIIT, Department of Computer Science, University of Helsinki, PO Box 68, Helsinki, 00014, Finland

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BMC Bioinformatics 2012, 13:112  doi:10.1186/1471-2105-13-112

Published: 30 May 2012

Additional files

Additional file 1:

Table S1. Top_Compounds.xls. Contains lists of Top 20 active compounds in each subcomponent.

Format: XLS Size: 38KB Download file

This file can be viewed with: Microsoft Excel Viewer

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Additional file 2:

Table S2. Top_GOTerms.xls. Contains lists of Top 10 significant GO Terms in each component.

Format: XLS Size: 36KB Download file

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Additional file 3:

Table S3. Top_Genes.xls. Contains lists of Top 30 significant Genes in each subcomponent.

Format: XLS Size: 51KB Download file

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Additional file 6:

Table S5. Target_Breakdown.xls. Contains list of commonly occurring protein targets in each subcomponent.

Format: XLS Size: 35KB Download file

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Additional file 4 Figure S1.:

HeatMaps.pdf. Contains breast cancer patient heat maps and chemical/biological composition plot.

Format: PDF Size: 722KB Download file

This file can be viewed with: Adobe Acrobat Reader

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Additional file 5:

Table S4. VolSurf_Classification.xls. Contains lists of all VolSurf features and their pharmacophoric classification.

Format: XLS Size: 31KB Download file

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