Table 3.

Statistical analysis of CoMFA and CoMSIA models

Parameters a	CoMFA	CoMSIA b
		A	B	C	D	E
Optimal PLS component	4	3	3	3	2	3
q2	0.840	0.874	0.866	0.842	0.856	0.840
Scv	0.476	0.407	0.419	0.456	0.427	0.459
r2	0.988	0.980	0.982	0.977	0.961	0.975
SEE	0.128	0.160	0.154	0.174	0.222	0.180
F	555.64	469.24	510.31	394.83	357.74	370.67
r2cv	0.837					0.864
Fractions
Steric	0.460	0.104	0.203	0.153	0.133
Electrostatic	0.540	0.217	0.386	0.297	0.264	0.347
Hydrophobic		0.212	0.410	0.336		0.399
Donnor		0.183			0.360
Acceptor		0.285		0.214	0.243	0.254
r2pred	0.694	0.646	0.581	0.576	0.663	0.671

^aq₂, leave-one-out cross-validation correlation coefficient; S_cv, leave-one-out cross-validated standard error; r², conventional correlation; SEE, standard error of estimate; F, F-test value; r² _cv, conventional correlation of group cross-validation;

^bCoMSIA model calculated using different field combinations. A, all fields; B, Steric, electrostatic and hydrophobic fields; C, Steric, electrostatic hydrophobic and acceptor fields; D, Steric, electrostatic donor and acceptor fields; E, electrostatic hydrophobic and acceptor fields.