| Compound ID | MAT-POS-c7726e07-5 |
| ΔG / kcal M-1 | −4.1 ± 0.3 |
| pIC50 | 3.0 ± 0.2 |
| ΔG / kcal M-1 | −9.94 ± 0.02 |
| pIC50 | 7.24 ± 0.02 |
| IC50 / µM | 0.058 ± 0.058 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN561 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c7726e07-5_2 |
|
4.6 ± 0.3 |
|
|
|
|||
| RUN564 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c7726e07-5_1 |
|
6.1 ± 0.3 |
|
|
|
|||
