| Compound ID | MAT-POS-c2d406ed-2 |
| ΔG / kcal M-1 | −9.5 ± 0.3 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1338 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-2_2 |
|
−0.8 ± 0.3 |
|
|
|
|||
| RUN1336 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-2_1 |
|
1.5 ± 0.2 |
|
|
|
|||
