| Compound ID | VLA-UNK-e334495f-4 |
| ΔG / kcal M-1 | −10.8 ± 0.6 |
| pIC50 | 7.9 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1948 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_2 |
|
−2.9 ± 0.4 |
|
|
|
|||
| RUN1951 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_2 |
|
−1.7 ± 0.6 |
|
|
|
|||
| RUN1945 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_1 |
|
1.8 ± 0.7 |
|
|
|
|||
| RUN1949 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-4_1 |
|
3.3 ± 0.8 |
|
|
|
|||
