Table 1

Summarized interpretation of top 10 components. Group A and B are the subcomponents of Figure 3
Comp. Biological Interpretation Compounds in Group A Compounds in Group B VolSurf Interpretation
1 Classic growth factor signaling: (MAP and protein kinase signaling) Sulfonamides, antibiotics, carbonic anhydrase inhibitors Antipsychotic and antihistaminic compounds High lipophilicity
2 DNA damage Contrast agents, antibiotics, DNA damaging agents, antimetabolites Strong lipophilic areas emphasized
3 Stress response, mitochondrial and anabolic metabolism DNA damaging agents GPCR antagonists, ion channel blockers Polar interactions enriched
4 Cytoskeleton, cell adhesion and migration GPCR liganda, macrocyclic cmpds and contrast agents Beta adrenergic agonists, other GPCR ligands N/A
5 Differentiation, EMT, stemness NSAIDS, cAMP signaling promoting compounds HDAC Inhibitors, HDAC-like Significantly enriched with pharmacophoric features*
6 Inflammatory and differentiation signaling N/A Protein synthesis inhibitors, anti-diabetics, cardiac glycosides Pharmacophoric features*
7 GPCR and cytokine signaling N/A Cardiac glycosides, cephalosporins Pharmacophoric features*
8 Growth factor and cell adhesion signaling Cardiac glycosides β-adrenergic agonists, Ca2+ channel blockers Integy-moment and significant pharmacophoric enriched*
9 Amino acid and nitrogen metabolism Protein synthesis inhibitors Anti-diabetics Integy-moment and significant pharmacophoric enriched*
10 Cancer signaling DNA damaging agents Corticosteroids, ionophores Size shape type descriptors

The pharmacophoric enrichment analysis (marked with “*”) was carried out over VolSurf features (Additional file 5: VolSurf_Classification.xls) considered as a gold standard, and measuring enrichment of the list in a component by a hypergeometric test.

Khan et al.

Khan et al. BMC Bioinformatics 2012 13:112   doi:10.1186/1471-2105-13-112

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