| Compound ID | MAT-POS-853c0ffa-16 |
| ΔG / kcal M-1 | −7.6 ± 0.4 |
| pIC50 | 5.5 ± 0.3 |
| ΔG / kcal M-1 | −8.76 ± 0.07 |
| pIC50 | 6.38 ± 0.05 |
| IC50 / µM | 0.413 ± 0.413 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1374 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-16_1 |
|
1.3 ± 0.5 |
|
|
|
|||
| RUN1381 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-16_2 |
|
1.8 ± 0.5 |
|
|
|
|||
