Table 7.

The scaffold analysis results of the substrate and inhibitor datasets

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