| Compound ID | VLA-UNK-61877630-3 |
| ΔG / kcal M-1 | −9.1 ± 0.2 |
| pIC50 | 6.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1697 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_1 |
|
0.0 ± 0.2 |
|
|
|
|||
| RUN1695 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_1 |
|
0.1 ± 0.2 |
|
|
|
|||
| RUN1692 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_2 |
|
3.8 ± 0.5 |
|
|
|
|||
| RUN1696 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_2 |
|
4.0 ± 0.4 |
|
|
|
|||
