| Compound ID | MAT-POS-e75f6e44-4 |
| ΔG / kcal M-1 | −9.2 ± 0.1 |
| pIC50 | 6.70 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1621 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
0.1 ± 0.2 |
|
|
|
|||
| RUN1620 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
0.2 ± 0.2 |
|
|
|
|||
| RUN1623 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_2 |
|
0.3 ± 0.2 |
|
|
|
|||
| RUN1624 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
0.4 ± 0.2 |
|
|
|
|||
