| Compound ID | MIC-UNK-c85ea37c-3 |
| ΔG / kcal M-1 | −8.7 ± 0.9 |
| pIC50 | 6.4 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2151 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
−1 ± 1 |
|
|
|
|||
| RUN2152 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
0.3 ± 0.9 |
|
|
|
|||
| RUN2156 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
0.3 ± 1.0 |
|
|
|
|||
| RUN2149 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
0.7 ± 0.8 |
|
|
|
|||
| RUN2153 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.1 ± 0.9 |
|
|
|
|||
| RUN2154 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.3 ± 0.8 |
|
|
|
|||