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