| Compound ID | VLA-UNK-61877630-5 |
| ΔG / kcal M-1 | −11.4 ± 0.3 |
| pIC50 | 8.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN242 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-5_1 |
|
−4.8 ± 0.4 |
|
|
|
|||
| RUN244 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-5_1 |
|
−3.7 ± 0.3 |
|
|
|
|||
