| Compound ID | MIC-UNK-257d841f-1 |
| ΔG / kcal M-1 | −6.3 ± 0.9 |
| pIC50 | 4.6 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1981 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-1_1 |
|
1.6 ± 1.0 |
|
|
|
|||
| RUN1979 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-1_1 |
|
2.8 ± 0.9 |
|
|
|
|||
| RUN1980 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-1_2 |
|
10.2 ± 0.8 |
|
|
|
|||
| RUN1978 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-1_2 |
|
11.2 ± 0.6 |
|
|
|
|||
