| Compound ID | MIC-UNK-c85ea37c-2 |
| ΔG / kcal M-1 | −5.0 ± 0.9 |
| pIC50 | 3.6 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1081 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_1 |
|
−1.6 ± 1.0 |
|
|
|
|||
| RUN1086 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_2 |
|
2.2 ± 0.9 |
|
|
|
|||
| RUN1084 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_1 |
|
4 ± 1 |
|
|
|
|||
