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Table 2 Metrics for DILI-related significant structural alerts (p-value ≤0.05)

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

Source

Mean precision

Mean coverage (%)

Min. compound presence in DrugBank

Max. compound presence in DrugBank

Liu

0.88 ± 0.11

6.09 ± 1.55

25

89

MoSS

1.0 ± 0.0

18.73 ± 10.73

3

41

SARpy

0.85 ± 0.18

14.11 ± 22.54

11

1400

  1. Mean precision and coverage (%) of significant structural alerts from MoSS, SARpy, and Liu et al. (2015) indicated that highly precise SAs alerts were generated from all three sources, but that these observed varying degrees of coverage. The minimum and maximum presence of SAs for each source in DrugBank approved compounds demonstrated that all SAs were found in at least some approved compounds, but that the absolute frequency varies significantly between SAs
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Biology Direct

ISSN: 1745-6150

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