| Compound ID | MAT-POS-be048f2c-6 |
| ΔG / kcal M-1 | −7.7 ± 0.2 |
| pIC50 | 5.6 ± 0.1 |
| ΔG / kcal M-1 | −9.02 ± 0.01 |
| pIC50 | 6.572 ± 0.008 |
| IC50 / µM | 0.268 ± 0.268 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN331 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-be048f2c-6_1 |
|
1.4 ± 0.2 |
|
|
|
|||
