| Compound ID | MAT-POS-c2d406ed-4 |
| ΔG / kcal M-1 | −8.0 ± 0.4 |
| pIC50 | 5.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1342 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-4_2 |
|
0.8 ± 0.5 |
|
|
|
|||
| RUN1339 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-4_1 |
|
1.6 ± 0.3 |
|
|
|
|||
