| Compound ID | MIC-UNK-c85ea37c-3 |
| ΔG / kcal M-1 | −4.5 ± 0.8 |
| pIC50 | 3.3 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1065 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
−4.1 ± 0.9 |
|
|
|
|||
| RUN1063 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
−2.6 ± 1.0 |
|
|
|
|||
| RUN1061 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.3 ± 0.9 |
|
|
|
|||
| RUN1067 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.6 ± 0.8 |
|
|
|
|||
| RUN1064 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
2.7 ± 0.9 |
|
|
|
|||
| RUN1069 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
4.2 ± 0.9 |
|
|
|
|||