| Compound ID | MAT-POS-1bed62cf-1 |
| ΔG / kcal M-1 | −9.7 ± 0.3 |
| pIC50 | 7.1 ± 0.2 |
| ΔG / kcal M-1 | −9.33 ± 0.03 |
| pIC50 | 6.80 ± 0.02 |
| IC50 / µM | 0.159 ± 0.159 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN778 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1bed62cf-1_1 |
|
−0.8 ± 0.3 |
|
|
|
|||
| RUN774 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1bed62cf-1_2 |
|
−0.5 ± 0.5 |
|
|
|
|||
