|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