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Table 4 Calculated and experimental relative binding free energies between pairs of Chk1 inhibitors, as indicated in Fig. 5

From: QligFEP: an automated workflow for small molecule free energy calculations in Q

Ligand pair Binding free energies [ΔΔG (kcal/mol)]
Experiment FEP+ QligFEP
17 → 1 0.02 − 0.85 ± 0.09 − 0.39 ± 0.41
1 → 19 1.15 0.93 ± 0.08 0.41 ± 0.48
1 → 20 0.49 0.60 ± 0.03 0.30 ± 0.30
17 → 20 0.51 0.06 ± 0.10 0.32 ± 0.56
19 → 21 − 0.59 0.03 ± 0.15 − 0.14 ± 1.17
20 → 21 0.07 0.08 ± 0.16 − 0.15 ± 0.27
R2
[95% CI]
  0.61
[0.00–0.95]
0.73
[0.02–0.97]
MAE   0.37 0.32
Slope   1.40 1.58
intercept   0.19 0.05