| Compound ID | MAT-POS-50a80394-5 |
| ΔG / kcal M-1 | −9.5 ± 0.3 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1305 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−1.0 ± 0.5 |
|
|
|
|||
| RUN1303 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
−0.7 ± 0.3 |
|
|
|
|||
| RUN1300 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−0.7 ± 0.4 |
|
|
|
|||
| RUN1295 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN1298 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−0.4 ± 0.4 |
|
|
|
|||
| RUN1302 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
0.4 ± 0.3 |
|
|
|
|||
| RUN1304 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_3 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN1301 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_4 |
|
1.5 ± 0.3 |
|
|
|
|||