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 |