Table 3:

Overall averages of the results of 100 runs of stratified 10-fold cross validation on all six networks based on the 141 compound dataset.

Stratified 10-fold Cross Validation
Test Set	Correct for Sensitization	Correct LLNA Potency Class
Original Network	${89}_{87}^{91}\%$	${65}_{61}^{69}\%$
No TIMES-SS	${79}_{82}^{75}\%$	${\text{49}}_{52}^{45}\%$
Toolbox Alerts	${84}_{86}^{80}\%$	${54}_{57}^{50}\%$
Toolbox Alerts with Metabolism and Autoxidation	$87{ }_{89}^{84}\%$	${52}_{57}^{49}\%$
Toxtree Alerts	${85}_{83}^{87}\%$	${51}_{55}^{46}\%$
Toxtree Alerts with Metabolism and Autoxidation	${85}_{83}^{87}\%$	${51}_{55}^{46}\%$

Where Toolbox denotes the OECD QSAR Toolbox