| Compound ID | MAT-POS-853c0ffa-10 |
| ΔG / kcal M-1 | −9.3 ± 0.4 |
| pIC50 | 6.8 ± 0.3 |
| ΔG / kcal M-1 | −9.26 ± 0.01 |
| pIC50 | 6.742 ± 0.010 |
| IC50 / µM | 0.181 ± 0.181 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1895 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-10_1 |
|
−0.4 ± 0.4 |
|
|
|
|||
| RUN1899 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-10_2 |
|
0.1 ± 0.7 |
|
|
|
|||
