| Compound ID | MAT-POS-566864e2-2 |
| ΔG / kcal M-1 | −9.4 ± 0.3 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN356 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-2_2 |
|
−2.7 ± 0.3 |
|
|
|
|||
| RUN353 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-2_1 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN352 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-2_1 |
|
0.1 ± 0.3 |
|
|
|
|||
| RUN361 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-2_1 |
|
0.5 ± 0.4 |
|
|
|
|||
