| Compound ID | VLA-UCB-50c39ae8-2 |
| ΔG / kcal M-1 | −8.8 ± 0.1 |
| pIC50 | 6.42 ± 0.09 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.6 ± 0.1 |
| IC50 / µM | 0.251 ± 0.251 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN12 | MAT-POS-c7726e07-5_1 |
|
VLA-UCB-50c39ae8-2_1 |
|
−0.5 ± 0.2 |
|
|
|
|||
