| Compound ID | MAT-POS-50a80394-4 |
| ΔG / kcal M-1 | −9.5 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1198 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
−0.4 ± 0.4 |
|
|
|
|||
| RUN1196 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
−0.3 ± 0.4 |
|
|
|
|||
| RUN1197 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN1201 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN1199 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
0.2 ± 0.4 |
|
|
|
|||
| RUN1194 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
0.7 ± 0.3 |
|
|
|
|||
| RUN1200 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_4 |
|
0.7 ± 0.3 |
|
|
|
|||
| RUN1195 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_3 |
|
0.9 ± 0.4 |
|
|
|
|||