Table 1. Summary of TIES Resultsa.
| system | ligand pairs | exp. range | RMSE | MUE | rp |
|---|---|---|---|---|---|
| BACE | 58 | –1.79 to 1.88 | 1.17(0.12) | 0.91(0.10) | 0.49(0.09) |
| BACE (Hunt) | 60 | –3.82 to 3.70 | 1.33(0.10) | 1.10(0.10) | 0.68(0.06) |
| BACE (P2) | 26 | –0.90 to 0.70 | 1.09(0.11) | 0.92(0.11) | 0.51(0.18) |
| BACE (scaffold) | 21 | –4.20 to 2.60 | 1.05(0.13) | 0.87(0.13) | 0.88(0.04) |
| CDK2 | 25 | –2.07 to 2.81 | 1.15(0.13) | 0.96(0.13) | 0.43(0.15) |
| CMET | 25 | –4.94 to 2.35 | 1.80(0.30) | 1.38(0.23) | 0.84(0.04) |
| Galectine-3 | 7 | –2.68 to 0.96 | 0.75(0.23) | 0.58(0.18) | 0.76(0.31) |
| JNK1 | 31 | –1.27 to 0.92 | 1.23(0.17) | 0.98(0.13) | 0.45(0.17) |
| MCL1 | 71 | –2.84 to 1.94 | 1.80(0.18) | 1.41(0.13) | 0.40(0.11) |
| P38 | 56 | –2.86 to 2.18 | 1.26(0.12) | 0.98(0.11) | 0.59(0.08) |
| PDE2 | 34 | –2.06 to 2.31 | 1.43(0.25) | 0.95(0.18) | 0.54(0.17) |
| PTP1B | 49 | –4.72 to 3.67 | 1.35(0.17) | 0.99(0.13) | 0.56(0.14) |
| thrombin | 16 | –0.66 to 0.98 | 1.07(0.15) | 0.88(0.15) | 0.24(0.23) |
| TYK2 | 24 | –2.36 to 2.49 | 1.08(0.16) | 0.88(0.13) | 0.60(0.13) |
| All | 503 | –4.94 to 3.70 | 1.36(0.05) | 1.04(0.04) | 0.58(0.03) |
a
The number of alchemical transformations studied and corresponding values of several statistical parameters–root mean square error (RMSE) and mean unsigned error (MUE) for all TIES predictions as well as Pearson’s r (rp) between ΔΔGTIES and experimental results–are reported. Standard errors are included in parentheses. Exp. range denotes the range of experimental ΔΔGs. The unit is in kcal/mol.