| Compound ID | MIC-UNK-c85ea37c-1 |
| ΔG / kcal M-1 | −5.8 ± 0.6 |
| pIC50 | 4.2 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2094 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_1 |
|
−3 ± 1 |
|
|
|
|||
| RUN2093 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_2 |
|
2.5 ± 0.8 |
|
|
|
|||
| RUN2092 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_1 |
|
3.6 ± 0.8 |
|
|
|
|||
| RUN2096 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_2 |
|
3.7 ± 0.7 |
|
|
|
|||
