| Compound ID | MAT-POS-69786b79-2 |
| ΔG / kcal M-1 | −8.9 ± 0.3 |
| pIC50 | 6.5 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1284 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
0.1 ± 0.3 |
|
|
|
|||
| RUN1285 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
0.4 ± 0.4 |
|
|
|
|||
| RUN1282 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_2 |
|
0.7 ± 0.4 |
|
|
|
|||
| RUN1286 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-2_1 |
|
0.7 ± 0.4 |
|
|
|
|||
