. Author manuscript; available in PMC: 2020 Jul 10.

Published in final edited form as: J Chem Inf Model. 2020 Feb 3;60(3):1235–1244. doi: 10.1021/acs.jcim.9b01184

Table 5.

Comparison Results of Accuracy R² between Our Models (green) and Other Methods (pink) of Toxicity Prediction^a

Method	IGC₅₀	LC₅₀	LC₅₀-DM	Average
BTAMDL 2	0.793	0.778	0.741	0.771
BTAMDL 1	0.795	0.776	0.733	0.768
MDL consensus	0.792	0.772	0.721	0.762
GBDT consensus	0.777	0.692	0.472	0.647
Hierarchical [79]	0.719	0.710	0.695	0.708
Single-model [79]	NA	0.704	0.697	0.701
FDA [79]	0.747	0.626	0.565	0.646
Group contribution [79]	0.682	0.686	0.671	0.680
Nearest neighbor [79]	0.600	0.667	0.733	0.667
TEST consensus [79]	0.764	0.728	0.739	0.744
3D MDL consensus [78]	0.802	0.789	0.678	0.756

The results in pink are available in ref 4 of the Supporting Information.