. Author manuscript; available in PMC: 2013 Jun 25.

Published in final edited form as: J Chem Inf Model. 2012 May 24;52(6):1621–1636. doi: 10.1021/ci200583t

Table 4.

The slopes from linear regression analyses between PAMPA data and computational predictions.

	Slope of linear regression model (\|m\|)

Prediction	Avdeef	Balimane	Bermejo	Di	Fujikawa	Li	Whitlock
LogK(ΔG_{transfer(LDC)})	0.96	3.92	1.23	3.10	2.64	1.36	3.76
LogK(ΔG_c/w)	0.99	4.73	1.77	4.35	3.29	2.83	5.08
LogK_barrier	0.91	4.54	1.61	4.26	3.51	2.74	5.19
LogP_m	0.90	4.53	1.60	4.26	3.53	2.74	5.19

QPlogPo/w	0.45	1.41	0.86	2.11	0.64	0.29	0.66
LogQPPCaco	0.14	0.70	0.17	0.87	0.58	0.46	0.32
LogQPPMDCK	0.13	0.77	0.16	0.97	0.61	0.47	0.42