| Compound ID | MAT-POS-50a80394-7 |
| ΔG / kcal M-1 | −3.9 ± 0.3 |
| pIC50 | 2.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1306 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_2 |
|
4.7 ± 0.4 |
|
|
|
|||
| RUN1309 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
4.8 ± 0.4 |
|
|
|
|||
| RUN1307 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
6.8 ± 0.4 |
|
|
|
|||
| RUN1308 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
7.1 ± 0.4 |
|
|
|
|||
