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. Author manuscript; available in PMC: 2023 Dec 12.
Published in final edited form as: J Chem Inf Model. 2022 Nov 30;62(23):6069–6083. doi: 10.1021/acs.jcim.2c00879

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
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.