| Compound ID | MAT-POS-566864e2-4 |
| ΔG / kcal M-1 | −8.6 ± 0.2 |
| pIC50 | 6.2 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1351 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-4_1 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN1349 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-4_1 |
|
0.5 ± 0.2 |
|
|
|
|||
| RUN1350 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-4_2 |
|
0.8 ± 0.3 |
|
|
|
|||
| RUN1353 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-4_1 |
|
1.0 ± 0.2 |
|
|
|
|||
