| Compound ID | MAT-POS-853c0ffa-6 |
| ΔG / kcal M-1 | −6.7 ± 0.4 |
| pIC50 | 4.9 ± 0.3 |
| ΔG / kcal M-1 | −6.35 ± 0.03 |
| pIC50 | 4.62 ± 0.02 |
| IC50 / µM | 23.800 ± 23.800 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1815 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-6_2 |
|
2.1 ± 0.5 |
|
|
|
|||
| RUN1811 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-6_1 |
|
2.8 ± 0.5 |
|
|
|
|||
