| Compound ID | VLA-UNK-61877630-6 |
| ΔG / kcal M-1 | −9.2 ± 0.3 |
| pIC50 | 6.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1552 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_1 |
|
−0.1 ± 0.2 |
|
|
|
|||
| RUN1555 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_1 |
|
0.0 ± 0.2 |
|
|
|
|||
| RUN1550 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_2 |
|
2.1 ± 0.4 |
|
|
|
|||
| RUN1556 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_2 |
|
2.6 ± 0.4 |
|
|
|
|||
