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Table 5 Frequently occurring substructures(PubChem fingerprint) of the drugs in NR

From: A unified solution for different scenarios of predicting drug-target interactions via triple matrix factorization

Substructures Group of PubChem fingerprint Occurrence (> = 75%)
'C-C-C-C-C-C-C' G6: Simple SMARTS pattern 0.8462
'C-C-C-C-C-C-C-C' G6: Simple SMARTS pattern 0.8077
'C(-C)(-C)(=C)' G5: Detailed atom neighborhood 0.8077
'> = 16 H' G1: Hierarchic Element Count 0.8077
'Cc1cc(O)ccc1' G7: Complex SMARTS pattern 0.7692
'C-N-C-[#1]' G6: Simple SMARTS pattern 0.7692
'C(~H)(~N)' G4: Simple atom nearest neighbor 0.7692
'> = 16 C' G1: Hierarchic Element Count 0.7692