| Compound ID | MAT-POS-983b399a-1 |
| ΔG / kcal M-1 | −8.90 ± 0.07 |
| pIC50 | 6.48 ± 0.05 |
| ΔG / kcal M-1 | −8.48 ± 0.02 |
| pIC50 | 6.18 ± 0.02 |
| IC50 / µM | 0.666 ± 0.666 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN11 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-1_1 |
|
0.17 ± 0.06 |
|
|
|
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