| Compound ID | MAT-POS-853c0ffa-15 |
| ΔG / kcal M-1 | −5.2 ± 0.4 |
| pIC50 | 3.8 ± 0.3 |
| ΔG / kcal M-1 | −9.59 ± 0.02 |
| pIC50 | 6.99 ± 0.01 |
| IC50 / µM | 0.103 ± 0.103 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN403 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-15_2 |
|
3.7 ± 0.6 |
|
|
|
|||
| RUN401 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-15_1 |
|
4.0 ± 0.5 |
|
|
|
|||
