Table 5:

Results for sensitizing and non-sensitizing predictions for 141 chemicals as well as the LLNA potency class accuracy for all chemicals predicted in the original network, grouped by reaction domain. (Four chemicals are missing from this table, 2 had alerts for nucleophilic addition and the other 2 had alerts for S_NAr.)

Alert	Number of Compounds	Sensitization Accuracy	LLNA Potency Class Accuracy	Over Prediction of Class	Under Prediction of Class
Acylation	15	${84}_{87}^{80}\%$	${45}_{60}^{33}\%$	${34}_{47}^{20}\%$	${21}_{27}^{13}\%$
Michael Acceptor	21	${100}_{100}^{100}\%$	${76}_{86}^{66}\%$	${\text{21}}_{29}^{14}\%$	$3_0^{10}\%$
No Alert Found	64	${85}_{88}^{83}\%$	${68}_{73}^{63}\%$	${10}_6^{14}\%$	${22}_{25}^{19}\%$
Schiff Base Former	23	${89}_{96}^{83}\%$	${66}_{74}^{61}\%$	${15}_9^{22}\%$	${19}_{26}^{13}\%$
SN2	14	${100}_{100}^{100}\%$	${57}_{64}^{43}\%$	${28}_{36}^{21}\%$	${15}_7^{21}\%$