Table 3.

RMSE of models for prediction of different sets

Method	PATENTS set	Bergström	Bradley	OCHEM	Enamine	COMBINED
PATENTS E-state	38.3 ± 0.1 (36.1)a	34 ± 1 (31)	62 ± 1 (33.7)	48.5 ± 0.4 (36.2)	40.8 ± 0.3 (35.2)	45.9 (35.6)
PATENTS Consensus all ten models	37.8 ± 0.1 (34.1)	34 ± 1 (31)	78 ± 1 (32.2)	54.2 ± 0.4 (34.1)	40.4 ± 0.3 (33.9)	50.5 (33.9)
PATENTS Consensus five best models	37.0 ± 0.1 (33.7)	33 ± 1 (31)	71 ± 1 (31.3)	50.1 ± 0.4 (33.8)	39.4 ± 0.3 (33.5)	46.9 (33.6)
OCHEM consensus	–	34 ± 1 (31)	33.9 ± 0.6 (33.1)	–	40.1 ± 0.3 (34.6)	–
Enamine consensus	–	36 ± 2 (33)	73 ± 1 (33.9)	51.9 ± 0.4 (36.6)	–	–

^aValues in parentheses are calculated for compounds with experimental MP values in [50; 250]  °C “drug like” interval. They had the same or lower confidence intervals, which are not indicated