| Compound ID | MAT-POS-1bed62cf-3 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.77 ± 0.10 |
| ΔG / kcal M-1 | −9.13 ± 0.04 |
| pIC50 | 6.65 ± 0.03 |
| IC50 / µM | 0.222 ± 0.222 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN581 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1bed62cf-3_2 |
|
−0.5 ± 0.2 |
|
|
|
|||
| RUN585 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1bed62cf-3_1 |
|
0.2 ± 0.3 |
|
|
|
|||
