| Compound ID | MAT-POS-853c0ffa-5 |
| ΔG / kcal M-1 | −5.6 ± 0.3 |
| pIC50 | 4.0 ± 0.3 |
| ΔG / kcal M-1 | −7.01 ± 0.05 |
| pIC50 | 5.11 ± 0.04 |
| IC50 / µM | 7.790 ± 7.790 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN300 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-5_2 |
|
3.3 ± 0.4 |
|
|
|
|||
| RUN299 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-5_1 |
|
3.9 ± 0.4 |
|
|
|
|||
