| Compound ID | MAT-POS-69786b79-2 |
| ΔG / kcal M-1 | −9.6 ± 0.4 |
| pIC50 | 7.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN197 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_2 |
|
−2.8 ± 0.4 |
|
|
|
|||
| RUN196 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
−0.6 ± 0.3 |
|
|
|
|||
| RUN201 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
−0.3 ± 0.3 |
|
|
|
|||
| RUN193 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
0.0 ± 0.3 |
|
|
|
|||
