| Compound ID | VLA-UNK-e334495f-4 |
| ΔG / kcal M-1 | −8.5 ± 0.5 |
| pIC50 | 6.2 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN857 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_2 |
|
−2.7 ± 0.4 |
|
|
|
|||
| RUN863 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_2 |
|
−1.3 ± 0.5 |
|
|
|
|||
| RUN864 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_1 |
|
−0.9 ± 0.8 |
|
|
|
|||
| RUN860 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_1 |
|
0.7 ± 0.8 |
|
|
|
|||
