| Compound ID | VLA-UNK-61877630-6 |
| ΔG / kcal M-1 | −7.6 ± 0.3 |
| pIC50 | 5.5 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN468 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_2 |
|
−1.7 ± 0.4 |
|
|
|
|||
| RUN469 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_1 |
|
−0.8 ± 0.4 |
|
|
|
|||
| RUN466 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_2 |
|
−0.1 ± 0.4 |
|
|
|
|||
| RUN467 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-6_1 |
|
0.3 ± 0.3 |
|
|
|
|||
