Table 5:
Computed (log Pow) and experimental octanol-water partition coefficients with error estimate for the OPLS-AA (LigParGen) results processed with alchemlyb-MBAR. The same raw data processed with mdpow-TI (Simpson’s rule) were submitted as entries eufcy (Protocol Dry) and mwuua (Protocol Wet), see Table S5 in the Supplementary Information
| id | Exp. | Dry Octanol | Wet Octanol | ||
|---|---|---|---|---|---|
| log Pow | Δ | log Pow | Δ | ||
| SM02 | 4.09(3) | 5.47(28) | 1.38(28) | 6.0(30) | 1.91(30) |
| SM04 | 3.98(3) | 5.77(23) | 1.79(23) | 5.01(17) | 1.03(17) |
| SM07 | 3.21(4) | 5.14(20) | 1.93(20) | 4.43(18) | 1.22(18) |
| SM08 | 3.1(3) | 5.15(20) | 2.05(20) | 5.45(22) | 2.35(22) |
| SM09 | 3.03(7) | 4.36(24) | 1.33(25) | 4.64(30) | 1.61(30) |
| SM11 | 2.1(4) | 4.62(20) | 2.52(20) | 4.31(18) | 2.21(18) |
| SM12 | 3.83(3) | 5.72(17) | 1.89(17) | 4.47(22) | 0.64(22) |
| SM13 | 2.92(4) | 5.13(27) | 2.21(27) | 3.67(22) | 0.75(22) |
| SM14 | 1.95(3) | 1.94(18) | −0.01(18) | 4.09(17) | 2.14(17) |
| SM15 | 3.07(3) | 3.85(14) | 0.78(14) | 4.03(18) | 0.96(18) |
| SM16 | 2.62(1) | 4.03(22) | 1.41(22) | 4.36(18) | 1.74(18) |
| RMS Error (RMSE) | 1.71(7) | 1.62(7) | |||
| Absolute Unsigned Error (AUE) | 1.57(7) | 1.51(7) | |||
| Mean Error (ME) | 1.57(7) | 1.51(7) | |||