| Compound ID | MAT-POS-853c0ffa-21 |
| ΔG / kcal M-1 | −6.8 ± 0.8 |
| pIC50 | 5.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1499 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-21_1 |
|
2.0 ± 1.0 |
|
|
|
|||
| RUN1501 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-21_1 |
|
2.7 ± 0.8 |
|
|
|
|||
