Table 4:

Computed (log P_ow) and experimental $\left(\text{log\hspace{0.17em}}{P}_{ow}^{\text{exp}}\right)$ octanol-water partition coefficients with error estimate for the OPLS-AA (mol2ff) results processed with alchemlyb-MBAR. The same raw data processed with mdpow-TI (Simpson’s rule) were submitted as entries cp8kv (Protocol Dry) and 623c0 (Protocol Wet), see Table S4 in the Supplementary Information

id	Exp.	Dry Octanol		Wet Octanol
	$\text{log\hspace{0.17em}}{P}_{ow}^{\text{exp}}$	log Pow	Δa	log Pow	Δa
SM02	4.09(3)	5.46(21)	1.37(21)	5.93(16)	1.84(16)
SM04	3.98(3)	6.12(13)	2.14(13)	7.31(14)	3.33(14)
SM07	3.21(4)	5.34(14)	2.13(14)	4.97(13)	1.76(13)
SM08	3.1(3)	8.54(20)	5.44(20)	7.18(20)	4.08(20)
SM09	3.03(7)	5.4(16)	2.37(17)	4.82(20)	1.79(21)
SM11	2.1(4)	4.99(15)	2.89(15)	5.06(13)	2.96(13)
SM12	3.83(3)	6.35(17)	2.52(17)	5.77(21)	1.94(21)
SM13	2.92(4)	5.24(18)	2.32(18)	5.11(18)	2.19(18)
SM14	1.95(3)	4.53(12)	2.58(12)	4.99(12)	3.04(12)
SM15	3.07(3)	5.73(14)	2.66(14)	5.3(15)	2.23(15)
SM16	2.62(1)	4.93(23)	2.31(23)	6.18(19)	3.56(19)
RMS Error (RMSE)b			2.79(5)		2.72(5)
Absolute Unsigned Error (AUE)			2.61(5)		2.61(5)
Mean Error (ME)			2.61(5)		2.61(5)

^aThe difference Δ (Eq. 8a) between experimental and computed octanol-water partition coefficients is shown for each compound. The standard error of the mean in the last significant digits is given in parentheses (Eq. 8b).

^bThe root mean square error (RMSE), the absolute unsigned error (AUE), and the signed mean error (ME) were calculated according to Eqs. 9–11.