Table 4:
Edge RBFEs obtained for the Tyk2 dataset calculated using ProFESSA. The table consists of average RBFEs from calculations with MCS-Enw mapping algorithms.
| Edges | ΔΔG | Expt | |
|---|---|---|---|
| U | CCC | ||
| ejm_31-ejm_43 | 1.42 (0.10) | 1.27 (0.07) | 1.28 |
| ejm_45-ejm_31 | 0.89 (0.06) | 0.87 (0.06) | 0.02 |
| ejm_46-ejm_31 | 0.76 (0.05) | 0.85 (0.03) | 1.77 |
| ejm_31-ejm_48 | −0.09 (0.10) | 0.03 (0.10) | 0.54 |
| jmc_28-ejm_31 | 0.58 (0.09) | 0.52 (0.09) | 1.44 |
| ejm_42-ejm_48 | 0.54 (0.12) | 0.41 (0.09) | 0.78 |
| ejm_54-ejm_42 | 2.09 (0.08) | 1.83 (0.06) | 0.75 |
| ejm_42-ejm_55 | −0.83 (0.05) | −0.69 (0.04) | 0.57 |
| ejm_55-ejm_43 | 2.13 (0.09) | 2.34 (0.08) | 0.95 |
| ejm_42-ejm_44 | 2.73 (0.17) | 2.30 (0.16) | 2.36 |
| ejm_55-ejm_44 | 2.60 (0.16) | 2.98 (0.16) | 1.79 |
| ejm_42-ejm_45 | −0.50 (0.04) | −0.49 (0.02) | 0.22 |
| ejm_47-ejm_31 | 0.24 (0.06) | 0.26 (0.05) | 0.16 |
| ejm_47-ejm_55 | −0.85 (0.06) | −0.80 (0.06) | 0.49 |
| ejm_31-ejm_49 | 0.74 (0.07) | 0.72 (0.06) | 1.79 |
| ejm_50-ejm_49 | 0.55 (0.10) | 0.61 (0.09) | 1.23 |
| ejm_42-ejm_50 | 0.47 (0.08) | 0.49 (0.06) | 0.80 |
| ejm_54-ejm_55 | 0.90 (0.07) | 1.14 (0.05) | 1.32 |
| jmc_23-ejm_46 | 0.55 (0.06) | 0.54 (0.04) | 0.39 |
| jmc_23-ejm_55 | 0.31 (0.09) | 0.32 (0.08) | 2.49 |
| jmc_23-jmc_27 | 0.02 (0.07) | −0.03 (0.04) | 0.42 |
| jmc_23-jmc_30 | −0.02 (0.06) | 0.00 (0.04) | 0.76 |
| jmc_27-jmc_28 | 0.98 (0.06) | 0.90 (0.05) | 0.30 |
| jmc_28-jmc_30 | −0.84 (0.05) | −0.87 (0.03) | 0.04 |
| R2 | 0.24 | 0.24 | |
| MAE | 0.77 | 0.74 | |
| RMSE | 0.91 | 0.90 | |
a
Listed are average relative free energy values using various network-wide analysis procedures: no cycle closure or experimental constraints (U); inclusion of cycle closure constraints (CCC). Summarized at the bottom are the linear correlation (R2), mean absolute error (MAE) and root-mean-square error (RMSE) with respect to experiment.