| Compound ID | MAT-POS-b4d6b7fc-5 |
| ΔG / kcal M-1 | −5.5 ± 0.2 |
| pIC50 | 4.0 ± 0.2 |
| ΔG / kcal M-1 | −9.02 ± 0.05 |
| pIC50 | 6.57 ± 0.03 |
| IC50 / µM | 0.267 ± 0.267 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN103 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-b4d6b7fc-5_2 |
|
3.2 ± 0.2 |
|
|
|
|||
| RUN99 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
4.9 ± 0.3 |
|
|
|
|||
