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Table 1 Top 5 enriched “reactive, unstable, toxic” endpoint ToxAlerts substructures in the binarized toxic set (GHS acute oral toxicity category of 1–3) versus nontoxic set (acute oral toxicity category of 5 or implied nontoxic)

From: Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Toxicophore structure Alert ID Description Odds ratio p value Source
TA1000 Double P=S and P=C bonds 35.2 4.7 × 10−19 Enamine
TA975 Thiocarbonyls 27.6 9.6 × 10−6 Enamine
TA880 Gem-Dihalo propane and cyclopropane 25.1 3.1 × 10−5 Life chemicals
TA567 Thioureas 25.1 3.1 × 10−5 ChemDiv
TA885 Life chemicals
TA1075 Ontario institute for cancer research
TA914 Nitrosos 16.4 5.0 × 10−6 Life chemicals
TA998 Enamine
TA1089 Maybridge
  1. Only enrichments with a p value below the Bonferroni-corrected cut-off equivalent to α = 0.05 were considered. The remaining significant enrichments were ranked according to their odds-ratio, or effect size. These alerts generally represent reactive functionalities that might be anticipated to afford nonspecific toxicity
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Journal of Cheminformatics

ISSN: 1758-2946

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