. 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 1.

Comparison of Prediction Results of GBDT for Four Datasets in Quantitative Toxicity Prediction

	LD₅₀			IGC₅₀			LC₅₀			LC₅₀-DM
	R²	MAE	RMSE	R²	MAE	RMSE	R²	MAE	RMSE	R²	MAE	RMSE
Estate 2	0.589	0.455	0.629	0.742	0.341	0.503	0.662	0.597	0.830	0.502	0.871	1.117
Estate 1	0.590	0.456	0.627	0.720	0.360	0.525	0.634	0.612	0.847	0.532	0.850	1.105
Daylight	0.620	0.434	0.607	0.687	0.383	0.554	0.599	0.637	0.862	0.313	0.973	1.294
consensus	0.662	0.406	0.557	0.777	0.334	0.481	0.692	0.570	0.811	0.472	0.899	1.120