| Compound ID | MAT-POS-853c0ffa-20 |
| ΔG / kcal M-1 | −8.0 ± 0.9 |
| pIC50 | 5.9 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN841 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-20_1 |
|
−0.6 ± 1.0 |
|
|
|
|||
| RUN840 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-20_1 |
|
−0.4 ± 0.9 |
|
|
|
|||
