| Compound ID | MAT-POS-853c0ffa-22 |
| ΔG / kcal M-1 | −7.4 ± 0.3 |
| pIC50 | 5.4 ± 0.2 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN389 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-22_2 |
|
1.3 ± 0.4 |
|
|
|
|||
| RUN387 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-22_1 |
|
2.3 ± 0.3 |
|
|
|
|||
