| Compound ID | MIC-UNK-c85ea37c-2 |
| ΔG / kcal M-1 | −3.2 ± 0.6 |
| pIC50 | 2.3 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2170 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_1 |
|
4.2 ± 0.8 |
|
|
|
|||
| RUN2172 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_2 |
|
6 ± 1 |
|
|
|
|||
| RUN2173 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-2_1 |
|
6.3 ± 0.7 |
|
|
|
|||
