| Compound ID | MAT-POS-853c0ffa-21 |
| ΔG / kcal M-1 | −5.2 ± 0.9 |
| pIC50 | 3.8 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN412 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-21_1 |
|
0.1 ± 0.9 |
|
|
|
|||
| RUN415 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-21_1 |
|
2.5 ± 0.9 |
|
|
|
|||
