| Compound ID | MIC-UNK-257d841f-2 |
| ΔG / kcal M-1 | −3.3 ± 0.6 |
| pIC50 | 2.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2015 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-2_2 |
|
0.8 ± 1.0 |
|
|
|
|||
| RUN2019 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-2_2 |
|
5.8 ± 0.6 |
|
|
|
|||
| RUN2018 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-2_1 |
|
10.0 ± 0.9 |
|
|
|
|||
| RUN2017 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-257d841f-2_1 |
|
12.2 ± 0.8 |
|
|
|
|||
