| Compound ID | VLA-UNK-8e615992-4 |
| ΔG / kcal M-1 | −8.9 ± 0.2 |
| pIC50 | 6.5 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1710 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_1 |
|
0.0 ± 0.2 |
|
|
|
|||
| RUN1711 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_1 |
|
0.3 ± 0.2 |
|
|
|
|||
| RUN1713 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_2 |
|
1.6 ± 0.5 |
|
|
|
|||
| RUN1709 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_2 |
|
1.9 ± 0.5 |
|
|
|
|||
