Table 6.

Enriched ToxPrints for TEST and TIMES predictions outside of the threshold of variability

	OR	p-value	TxP	TP	Upper_95%CI	Lower_95%CI
TEST	2.57	0.03	bond:CC(=O)C_ketone_alkene_cyclic_2-en-1-one	31.00	1.13	5.88
	4.25	0.01	bond:S(=O)N_sulfonamide	22.00	1.27	14.27
	4.38	0.00	bond:S~N_generic	30.00	1.53	12.48
	5.04	0.00	bond:S(=O)N_sulfonylamide	26.00	1.52	16.74
	12.20	0.00	ring:hetero_[6_6]_O_benzopyrone_(1_4-)	21.00	1.64	90.97
TIMES	3.28	0.01	bond:quatN_alkyl_acyclic	30	1.34	8.04
	3.52	0.00	bond:quatN_generic	32	1.44	8.59
	4.06	0.02	bond:quatN_trimethyl_alkyl_acyclic	19	1.86	13.92
	6.94	0.04	group:ligand_path_5-7_bidentate	11	0.89	54.22
	inf	0.02	bond:COC_ether_alkenyl	9	-	-
	inf	0.03	bond:COH_alcohol_allyl	8	-	-

OR = Odds Ratio, TxP = ToxPrint fingerprint, TP = Number of True Positives, Upper(Lower) 95% CI = Upper(Lower) 95% Confidence interval of the Odds Ratio