| Compound ID | MAT-POS-853c0ffa-12 |
| ΔG / kcal M-1 | −7.5 ± 0.8 |
| pIC50 | 5.5 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN905 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-12_1 |
|
−0.3 ± 0.8 |
|
|
|
|||
| RUN904 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-12_1 |
|
0.1 ± 0.8 |
|
|
|
|||
