№	NL	NT	Ncomp	Q2cv	SEcv	R2L	SEL	MEL	F	R2T	SET	MET	Fields
1	55	14	4	0.65	1.11	0.92	0.55	0.33	134.82	0.78	0.90	0.71	S E
2	55	14	4	0.69	1.04	0.94	0.47	0.32	186.94	0.81	0.96	0.70	S E
3	55	14	7	0.73	1.01	0.98	0.25	0.18	412.64	0.79	1.05	0.59	S E D A
4	55	14	4	0.69	1.05	0.93	0.49	0.32	171.88	0.84	0.90	0.60	S E HD HA
5	55	14	3	0.69	0.74	0.88	0.62	0.50	90.81	0.83	0.76	0.53	S E H D A
6	55	14	5	0.66	1.10	0.94	0.48	0.34	146.66	0.79	0.97	0.59	iS iE
7	55	14	8	0.72	1.04	0.98	0.26	0.19	315.58	0.83	0.89	0.53	iS iE H
8	55	14	3	0.67	1.07	0.87	0.67	0.46	114.23	0.83	0.83	0.55	iS iE H iD iA
9	55	14	3	0.64	1.12	0.88	0.65	0.39	122.16	0.88	0.74	0.47	iS iE HD HA
10	55	14	3	0.72	0.99	0.92	0.52	0.36	202.08	0.86	0.81	0.49	iS iE H HD HA
11	55	14	7	0.72	1.03	0.99	0.20	0.14	624.63	0.83	0.92	0.51	iE H HD HA
12	55	14	3	0.59	1.19	0.82	0.79	0.41	77.32	0.88	0.70	0.52	HD HA

Notes: № - number of model

N_L –  number of values at learning dataset

N_T –  number of values at test dataset

N_comp –  number of components

Q²_cv  –  Q² for cross-validation

SEcv   standart error for cross-validation

R²_L – R² of learning for final model

SE_L – standart error of learning for final model

ME_L –  max error of learning for final model

F –  Fisher's test

R²_T – R² of prediction

SE_T – standard error of prediction

ME_T –   max error of prediction

CoMFA: S – steric molecular field; Е – electrostatic molecular field; H – hydrophobic field; D – donor molecular field; A – acceptor molecular field

CoMSIA: iS – steric molecular field; iЕ - электростатическое; H - гидрофобное; iD - donor molecular field; iA - acceptor molecular field

HYBOT 3D MF: HD –- donor molecular field; HA - acceptor molecular field