Table 4. Partial least square (PLS) analysis of CoMFA and CoMSIA models.

	Cross validation		Non-cross validation			Fraction
	ONC	q2	r2	SEE	F	S	E	H	D	A
CoMFA	6	0.69	0.95	0.26	121.63	1.00	0.00	-	-	-
CoMSIA
S	6	0.73	0.94	0.29	94.05	1.00	-	-	-	-
E	6	0.72	0.94	0.29	94.05	-	1.00	-	-	-
H	6	0.71	0.94	0.29	96.48	-	-	1.00	-	-
D	6	0.05	0.60	0.76	8.82	-	-	-	1.00	-
A	6	0.15	0.64	0.72	10.46	-	-	-	-	1.00
SE	6	0.72	0.94	0.29	94.05	1.00	0.00	-	-	-
SH	6	0.77	0.95	0.26	115.94	0.42	-	0.58	-	-
SD	6	0.70	0.94	0.29	96.09	0.95	-	-	0.05	-
SA	6	0.74	0.94	0.29	94.61	0.78	-	-	-	0.22
EH	6	0.74	0.94	0.29	96.48	-	0.00	1.00	-	-
DE	6	0.23	0.60	0.76	8.82	-	0.00	-	1.00	-
AE	6	0.10	0.64	0.72	10.46	-	0.00	-	-	1.00
DH	6	0.75	0.94	0.29	92.81	-	-	0.98	0.02	-
AH	6	0.72	0.94	0.29	94.56	-	-	0.81	-	0.19
AD	6	0.15	0.69	0.67	13.11	-	-	-	0.47	0.53
SHE	6	0.69	0.95	0.26	115.94	0.42	0.00	0.58	-	-
SDE	6	0.74	0.94	0.29	96.09	0.95	0.00	-	0.05	-
SAE	6	0.75	0.94	0.29	94.61	0.78	0.00	-	-	0.22
SDH	6	0.73	0.94	0.29	94.80	0.42	-	0.56	0.01	-
SAH*	6	0.80	0.95	0.28	106.00	0.36	-	0.49	-	0.14
SAD	6	0.71	0.93	0.32	78.44	0.73	-	-	0.07	0.21
DEH	6	0.72	0.94	0.29	92.81	-	0.00	0.98	0.02	-
AEH	6	0.73	0.94	0.29	94.56	-	0.00	0.81	-	0.19
ADE	6	0.07	0.69	0.67	13.11	-	0.00	-	0.47	0.53
ADH	6	0.71	0.94	0.29	93.90	-	-	0.78	0.04	0.19
SADH	6	0.73	0.95	0.28	101.24	0.35	-	0.48	0.02	0.14
SADE	6	0.71	0.93	0.32	78.44	0.73	0.00	-	0.07	0.21
SAEH	6	0.74	0.95	0.28	106.00	0.36	0.00	0.49	-	0.14
SDEH	6	0.69	0.94	0.29	94.80	0.42	0.00	0.56	0.01	-
ADEH	6	0.76	0.94	0.94	93.90	-	0.00	0.78	0.04	0.19
SADEH	6	0.80	0.95	0.28	101.24	0.35	0.00	0.48	0.02	0.14

ONC: Optimal number of components

S: Steric

SEE: Standard error of estimate

E: Electrostatic

F: F-test value

H: Hydrophobic

PLS: partial least squares

D: Donor

*: Optimum prediction model

A: Acceptor