Table 1. Number of Descriptors and Models’ Accuracy for the Prediction of the Test Set Compounds.

		RMSE
descriptor set	number of selected descriptors	whole test set (n = 143)	inside of ADa (n = 136)	outside of AD (n = 7)
CDK	159	1.13	1.01	2.4
Dragon	1824	1.15	1.05	2.4
Fragmentor	631	1.18	1.04	2.7
GSFrag	202	1.1	0.97	2.5
Mera, Mersy	242	1.04	0.96	2.1
Chemaxon	97	1.16	1.06	2.4
Inductive	39	1.17	1.03	2.7
Adriana	133	1.14	1.01	2.5
QNPR	381	1.12	1.02	2.7
E-state	185	1.16	1	2.8
in vitro	143	1.21	1.11	2.5
Consensus	4036	1.08	0.96	2.5

^aAD is the applicability domain of the model as defined by OCHEM⁸ (see also ref (20)).