Joint Decision-Making Model Based on Consensus Modeling Technology for the Prediction of Drug-Induced Liver Injury

Table 6

Privileged substructures responsible for DILI positives.

No.	Type	Bit	SMARTS	Representative drugs
1	SubFP	10	[BrX1][CX4]	Halothane
2		62	[NX3v3,SX2,OX2;!$(C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O]) ([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]	Desflurane
3		69	[FX1][CX3]=[CX3]	Trovafloxacin
4		197	[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]	Hydralazine
5	PubchemFP	329	C(∼Br)(∼H)	Bromisoval
6		648	O=N-C:C-N	Cinitapride
7	KRFP	40	[!#1][CH]([!#1])c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]	Nimodipine
8		748	[!#1][NH][CH]=[CH][!#1]	Cefpirome
9		1575	[!#1]c1[cH][cH][cH][cH]c1C(=O)[OH]	Flufenamic acid
10		1597	[!#1]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]	Benidipine
11		1756	[!#1]c1[cH][cH]c([CH3])c([!#1])[cH]1	Gemfibrozil
12		1799	[!#1]c1[cH][cH]c(F)[cH]c1F	Trovafloxacin
13		3182	c1cnoc1	Flucloxacillin
14		3524	Cc1cc2ccccc2n1C	Fluvastatin
15		3953	CNNC(=O)C	Phenylbutazone
16		4232	NC=C1C(=O)CCCC1=O	Minocycline
17		4252	Nc1ccc(F)cc1	Pazufloxacin
18		4387	O=C1Cc2ccccc2N1	Sunitinib
19		4556	O=CNCCCCNC=O	Thalidomide
20		4651	OC(=O)C1CCCN1	Fosinopril
21		4689	OC(CC=C)CC=C	Doxycycline
22		4692	OC(F)F	Isoflurane
23		4708	Oc1cc(O)cc(O)c1	Griseofulvin
24		4778	OCC(=O)c1ccccc1	Mithramycin
25		4808	OCC(F)(F)F	Silodosin

The substructures were also identified as privileged substructures in [5].