| Compound ID | MAT-POS-853c0ffa-10 |
| ΔG / kcal M-1 | −9.9 ± 0.5 |
| pIC50 | 7.2 ± 0.4 |
| ΔG / kcal M-1 | −9.26 ± 0.01 |
| pIC50 | 6.742 ± 0.010 |
| IC50 / µM | 0.181 ± 0.181 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1412 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-10_2 |
|
−1.2 ± 0.5 |
|
|
|
|||
| RUN1408 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-10_1 |
|
3.0 ± 0.6 |
|
|
|
|||
