e00064 Table 2.

Table 2. Statistical characteristics of QSAR models of the NMDA receptor inhibition.

Method

Descriptors

R²

rmse

R²_cv

rmse_cv

R²_p

Multiple linear regression
(MLR)

CIC4, EEig10x, Psy-80

0.587

0.20

0.305

0.26

0.493

Random forest (RF)

BAC, MATS8v, BEHe4

0.703

0.17

0.301

0.26

0.466

Gaussian process (GP)

MATS7v, EEig10x

0.950

0.07

0.764

0.15

0.755

Method	Descriptors	R²	rmse	R²_cv	rmse_cv	R²_p
Multiple linear regression (MLR)	CIC4, EEig10x, Psy-80	0.587	0.20	0.305	0.26	0.493
Random forest (RF)	BAC, MATS8v, BEHe4	0.703	0.17	0.301	0.26	0.466
Gaussian process (GP)	MATS7v, EEig10x	0.950	0.07	0.764	0.15	0.755