| Compound ID | MAT-POS-853c0ffa-22 |
| ΔG / kcal M-1 | −7.9 ± 0.4 |
| pIC50 | 5.7 ± 0.3 |
| ΔG / kcal M-1 | −9.35 ± 0.01 |
| pIC50 | 6.81 ± 0.01 |
| IC50 / µM | 0.155 ± 0.155 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1361 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-22_1 |
|
0.9 ± 0.5 |
|
|
|
|||
| RUN1363 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-22_2 |
|
1.7 ± 0.6 |
|
|
|
|||
