| Compound ID | MAT-POS-853c0ffa-14 |
| ΔG / kcal M-1 | −7.1 ± 1.0 |
| pIC50 | 5.1 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN568 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-14_1 |
|
0.4 ± 0.8 |
|
|
|
|||
| RUN569 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-14_1 |
|
0.6 ± 1.0 |
|
|
|
|||
