| Compound ID | VLA-UNK-61877630-9 |
| ΔG / kcal M-1 | −9.3 ± 0.4 |
| pIC50 | 6.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1998 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-9_2 |
|
−1.7 ± 0.4 |
|
|
|
|||
| RUN2000 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-9_2 |
|
−0.2 ± 0.4 |
|
|
|
|||
| RUN1999 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-9_1 |
|
0.0 ± 0.6 |
|
|
|
|||
| RUN1995 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-9_1 |
|
2.4 ± 0.7 |
|
|
|
|||
