| Compound ID | VLA-UNK-5d8210f0-5 |
| ΔG / kcal M-1 | −6.2 ± 0.4 |
| pIC50 | 4.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN367 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-5_1 |
|
0.0 ± 0.5 |
|
|
|
|||
| RUN365 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-5_1 |
|
1.1 ± 0.4 |
|
|
|
|||
| RUN366 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-5_2 |
|
1.2 ± 0.6 |
|
|
|
|||
| RUN371 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-5_2 |
|
2.5 ± 0.7 |
|
|
|
|||
