Table 5:
Ligand BFEs obtained for the Tyk2 dataset calculated using ProFESSA. The table consists of BFEs from calculations with MCS-Enw mapping algorithms.
Ligands | ΔG | Expt | |
---|---|---|---|
U | CCC | ||
ejm_31 | −9.40 (0.00) | −9.35 (0.00) | −9.54 |
ejm_42 | −9.58 (0.06) | −9.73 (0.06) | −9.78 |
ejm_43 | −8.28 (0.07) | −8.08 (0.07) | −8.26 |
ejm_44 | −7.81 (0.19) | −7.43 (0.19) | −7.42 |
ejm_45 | −10.29 (0.05) | −10.22 (0.06) | −9.56 |
ejm_46 | −10.16 (0.03) | −10.20 (0.03) | −11.31 |
ejm_47 | −9.56 (0.05) | −9.61 (0.05) | −9.70 |
ejm_48 | −9.50 (0.10) | −9.32 (0.10) | −9.00 |
ejm_49 | −8.67 (0.06) | −8.63 (0.06) | −7.75 |
ejm-50 | −9.11 (0.12) | −9.23 (0.11) | −8.98 |
ejm_54 | −11.30 (0.12) | −11.56 (0.11) | −10.53 |
ejm_55 | −10.41 (0.10) | −10.41 (0.10) | −9.21 |
jmc_23 | −10.72 (0.06) | −10.74 (0.05) | −11.70 |
jmc_27 | −10.70 (0.10) | −10.77 (0.10) | −11.28 |
jmc_28 | −9.73 (0.09) | −9.87 (0.09) | −10.98 |
jmc_30 | −10.74 (0.09) | −10.74 (0.09) | −10.94 |
R2 | 0.69 | 0.70 | |
MAE | 0.58 | 0.55 | |
RMSE | 0.71 | 0.69 |
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.