| Compound ID | MAT-POS-853c0ffa-1 |
| ΔG / kcal M-1 | −8.99 ± 0.10 |
| pIC50 | 6.55 ± 0.07 |
| ΔG / kcal M-1 | −7.93 ± 0.03 |
| pIC50 | 5.78 ± 0.02 |
| IC50 / µM | 1.670 ± 1.670 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN92 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-1_1 |
|
0.08 ± 0.09 |
|
|
|
|||
