. Author manuscript; available in PMC: 2019 May 29.

Published in final edited form as: J Med Chem. 2008 Mar 6;51(7):2088–2099. doi: 10.1021/jm701442d

Table 1.

Statistical Parameters of the CoMFA and CoMSIA Models^a

	lattice space = 2 Å
GH charge type	AM1 charge type	PM3 charge type	MNDO charge type	lattice space = 1 Å MNDO charge type
CoMFA
R² = 0.233	R² = 0.914	R² = 0.705	R² = 0.705	R² = 0.952
Q² = 0.538	Q² = 0.585	Q² = 0.579	Q² = 0.492	Q² = 0.525
SEE = 0.233	SEE = 0.252	SEE = 0.245	SEE = 0.458	SEE = 0.193
F = 87	F = 102	F = 91	F = 40	F = 129
C = 7	C = 5	C = 6	C = 3	C = 7
CoMSIA,^b α = 0.30
R² = 0.782	R² = 0.919	R² = 0.917	R² = 0.927	R² = 0.915
Q² = 0.475	Q² = 0.605	Q² = 0.612	Q² = 0.571	Q² = 0.589
SEE = 0.398	SEE = 0.250	SEE = 0.253	SEE = 0.237	SEE = 0.253
F = 44	F = 75	F = 73	F = 84	F = 84
C = 4	C = 7	C = 7	C = 7	C = 6
CoMFA and CoMSIA,^b α = 0.30				Model 1
R² = 0.676	R² = 0.946	R² = 0.933	R² = 0.958	R² = 0.963
Q² = 0.474	Q² = 0.598	Q² = 0.636	Q² = 0.649	Q² = 0.668
SEE = 0.480	SEE = 0.205	SEE = 0.227	SEE = 0.182	SEE = 0.171
F = 35	F = 114	F = 92	F = 128	F = 146
C = 3	C = 7	C = 7	C = 8	C = 8
				R²_test = 0.714
CoMFA and CoMSIA,^c α = 0.30				Model 2
				R² = 0.952
				Q² = 0.691
				R²_test = 0.759
				SEE = 0.192
				F = 131
				C = 7
CoMFA and CoMSIA,^c α = 0.50				Model 3
				R² = 0.960
				Q² = 0.676
				R²_test = 0.782
				SEE = 0.175
				F = 158
				C = 7

GH, Gasteiger-Hückel; SEE, standard error of estimation; C, PLS components. The training set consisted of compounds 1–6, 12, 13, 15–17, 20–22, 24–26, 30–35, 37, 38, 40–48, 50–52, 54–56, 58, 60–62, 64–66, 68–70, 72–74, 76 (Supporting Information).

Steric, electrostatic, H-bond donor and acceptor CoMSIA regions were used; R, attenuation factor.

Steric, electrostatic, H-bond donor and acceptor, and hydrophobic CoMSIA regions were used; α, attenuation factor.