| Compound ID | MAT-POS-853c0ffa-12 |
| ΔG / kcal M-1 | 2.4 ± 0.9 |
| pIC50 | −1.7 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1990 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-12_1 |
|
10.1 ± 0.8 |
|
|
|
|||
| RUN1992 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-12_1 |
|
11.8 ± 0.9 |
|
|
|
|||
