Skip to main content
. Author manuscript; available in PMC: 2011 Dec 6.
Published in final edited form as: Mol Pharm. 2010 Nov 1;7(6):2240–2254. doi: 10.1021/mp100233v

Table 4.

Results from multivariable regression and AICC analysis for the selected CSP-SAR models for Km for Set 2. a

CSP-SAR Model r2 Q2 F Wi K
(µM)		 A
(µM)		 B
(µM)		 C D Standardized
A (µM)		 Standardized
B (µM)		 Standardized
C		 Standardized
D
HD, KierFlex, ΔGw,
GS-O3-C18		 0.821 0.683 21.7 13.5 − 99.3
± 17		 8.03 ±
1.3		 5.10 ±
1.1		 − 0.556 ±
0.184
(µM/kcal
/mol)		 − 23.2 ±
6.7 (µM)		 0.662 0.457 −0.397
(µM/kcal
/mol)		 −0.438 (µM)
HD, GS-O7-C18,
KierFlex, ΔGw 		0.809 0.673 20.1 6.35 − 96.7
± 17		 7.74 ±
1.4		 − 18.6
± 5.8		 5.10 ±
1.2 (µM)		 − 0.483 ±
0.18
(µM/kcal
/mol)		 0.639 −0.401 0.456 (µM) −0.344
(µM/kcal
/mol)
a

A, B, C and D represent the coefficient of the independent variables (molecular descriptors); K represents the coefficient of the intercept. Set 2 includes all compounds that were substrates, except the 26 and 27, which were weak substrates.