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Table 7 The scaffold analysis results of the substrate and inhibitor datasets

From: Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes

Subsets Number of scaffolds Number of carbons Most prominent scaffolds
(Murcko Class)
Common scaffolds
1A2 Inhibitor Positive 3520 1418 1526, 3567, 3606 4, 1, 168
Negative 4257 2090 54, 7220, 5, 414, 849
Substrate Positive 150 94 36, 8, 14 3, 56
Negative 163 113 158, 43
2C9 Inhibitor Positive 3088 1708 4866, 4863, 4885 4, 3366, 179
Negative 4353 1793 59, 3303, 3413
Substrate Positive 168 119 66, 36, 70 19
Negative 166 123 173, 199, 254
2C19 Inhibitor Positive 4189 2015 3756, 188, 349, 5176 4, 6, 39
Negative 3751 1614 3567, 461, 3570, 7237
Substrate Positive 132 89 7, 31, 63 47, 16
Negative 137 105 93
2D6 Inhibitor Positive 1836 1003 74, 3742, 3904, 3911 4, 36, 1655
Negative 6244 2580 3718, 3744, 56
Substrate Positive 209 150 40, 42, 45 1, 26
Negative 223 153 212, 62, 38
3A4 Inhibitor Positive 3536 1912 3504, 3539, 3592 4, 3576, 168
Negative 4227 1630 58, 429, 7136
Substrate Positive 518 385 57, 31, 80 38, 8, 60
Negative 506 301 541, 530, 533, 105, 631