Table 2. Comparison of the Three Force Fields OpenFF-1.0, OpenFF-1.2, and OpenFF-2.0 Based on the RMSE of the ΔΔG Values of the Converged Perturbationsa.
| N | RMSE [kcal mol–1] |
|||
|---|---|---|---|---|
| OpenFF 1.0 | OpenFF 1.2 | OpenFF 2.0 | ||
| ALL | 320 | 1.51.61.4 | 1.51.71.4 | 1.41.61.2 |
| CDK8 | 27 | 1.31.60.9 | 1.31.61.1 | 1.41.91.1 |
| CMET | 35 | 1.52.01.1 | 1.52.10.9 | 1.41.91.0 |
| EG5 | 29 | 1.62.11.2 | 1.62.11.2 | 0.91.10.8 |
| HIF2A | 45 | 1.82.31.5 | 2.42.91.9 | 2.32.81.8 |
| PFKFB3 | 42 | 1.92.21.5 | 2.02.41.7 | 1.41.71.1 |
| SHP2 | 17 | 1.92.51.4 | 1.31.61.0 | 1.72.11.3 |
| SYK | 74 | 1.72.11.3 | 1.01.20.9 | 0.91.10.8 |
| TNKS2 | 51 | 0.80.90.6 | 0.91.00.7 | 0.81.00.6 |
a
Each row represents a target set (or “all” for all target sets combined) with a specified number N of perturbations followed by the RMSE between experimental and calculated values for the respective FF. The upper and lower bounds of the 95% confidence interval are given as sub- and superscript. All values are in kcal mol–1. The values are illustrated in Figure 5b,d.