| Compound ID | VLA-UNK-8e615992-5 |
| ΔG / kcal M-1 | −6.4 ± 0.4 |
| pIC50 | 4.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1563 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_2 |
|
1.1 ± 0.5 |
|
|
|
|||
| RUN1564 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_2 |
|
2.7 ± 0.4 |
|
|
|
|||
| RUN1566 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_1 |
|
8.7 ± 0.6 |
|
|
|
|||
| RUN1562 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_1 |
|
9.6 ± 0.7 |
|
|
|
|||
