| Compound ID | MAT-POS-69786b79-4 |
| ΔG / kcal M-1 | −9.6 ± 0.2 |
| pIC50 | 7.0 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1521 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-4_2 |
|
−0.2 ± 0.4 |
|
|
|
|||
| RUN1519 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-4_1 |
|
−0.1 ± 0.3 |
|
|
|
|||
| RUN1520 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-4_1 |
|
−0.0 ± 0.3 |
|
|
|
|||
| RUN1522 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-4_1 |
|
−0.0 ± 0.3 |
|
|
|
|||
