| Compound ID | MAT-POS-c7726e07-6 |
| ΔG / kcal M-1 | −5.2 ± 0.2 |
| pIC50 | 3.8 ± 0.2 |
| ΔG / kcal M-1 | −6.76 ± 0.04 |
| pIC50 | 4.92 ± 0.03 |
| IC50 / µM | 11.900 ± 11.900 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN565 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c7726e07-6_1 |
|
3.6 ± 0.3 |
|
|
|
|||
| RUN569 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c7726e07-6_2 |
|
4.8 ± 0.3 |
|
|
|
|||
