Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure

Biology Direct

Table 4 DILI-related significant structural alerts (p-value ≤0.05) with the highest precision and coverage (%)

Source	Name	Precision	Coverage (%)	p-value	Presence in DrugBank	DrugBank compound with SA
Liu, SARpy, MoSS	Hydrazine derivative (NN)	1	7.47	0.00001	37	testosterone enantate benzilic acid hydrazone
MoSS	Hydrazine derivative (N(−N)-C)	1	6.32	0.00009	33	testosterone enantate benzilic acid hydrazone
SARpy	Furan derivative (c1ccco1)	1	5.75	0,0002	19	diloxanide furoate

The following quality metrics are shown for the best substructures from MoSS, SARpy, and Liu et al. (2015): Precision, coverage in DILI positive compounds (%), p-value, as well as the number of approved compounds in Drugbank [44] which contain the substructure, alongside an example of such a structure

ISSN: 1745-6150