| Compound ID | MAT-POS-e75f6e44-12 |
| ΔG / kcal M-1 | −8.3 ± 0.2 |
| pIC50 | 6.1 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1768 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-12_1 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN1763 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-12_1 |
|
0.8 ± 0.3 |
|
|
|
|||
| RUN1765 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-12_1 |
|
1.2 ± 0.3 |
|
|
|
|||
| RUN1764 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-12_2 |
|
1.4 ± 0.4 |
|
|
|
|||
