Table 6 List of important Pubchem-based features along with their MDGI scores (ranks) found in all three balanced training datasets (i.e., BTS1, BTS5, and BTS4)
Feature | BTS1 | BTS4 | BTS5 | SMARTS pattern | Description |
|---|---|---|---|---|---|
Pubchem568 | 3.23(1) | 1.22(8) | 1.46(9) | N#C–C–C | Propionitrile |
Pubchem799 | 2.59(3) | 4.65(1) | 3.57(1) | CC1CC(S)CCC1 | 3-methylcyclohexane-1-thiol |
Pubchem663 | 2.57(4) | 0.99(19) | 1.15(18) | O–C–C–O-[#1] | Ethylene glycol |
Pubchem4 | 1.67(7) | 1.14(11) | 1.52(8) | >  = 1 Li | greater than or equal to one Lithium atom |
Pubchem778 | 1.67(8) | 1.15(10) | 1.62(6) | CC1CCC(S)CC1 | 4-Methylcyclohexane-1-thiol |
Pubchem736 | 1.65(9) | 2.35(2) | 1.93(3) | Cc1cc(S)ccc1 | 3-Methylbenzenethiol |
Pubchem682 | 1.41(10) | 2.12(3) | 1.57(7) | O–C–C–C–C–N | 4-Amino-1-butanol |
Pubchem340 | 1.34(12) | 1.08(15) | 1.23(14) | C(~ C)(~ C)(~ N) | Isopropylamine |
Pubchem193 | 1.33(13) | 1.09(14) | 2.07(2) | >  = 3 saturated or aromatic carbon-only ring size 6 | greater than or equal to 3 saturated or aromatic carbon-only ring of size six |
Pubchem336 | 1.13(18) | 1.16(9) | 1.16(17) | C(~ C)(~ C)(~ C)(~ N) | 2-methylpropan-2-amine |