| Compound ID | MAT-POS-e75f6e44-14 |
| ΔG / kcal M-1 | −9.9 ± 0.4 |
| pIC50 | 7.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN544 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-14_1 |
|
−3.4 ± 0.5 |
|
|
|
|||
| RUN543 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-14_1 |
|
−2.6 ± 0.7 |
|
|
|
|||
| RUN550 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-14_1 |
|
−2.3 ± 0.5 |
|
|
|
|||
| RUN548 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-14_2 |
|
−2.2 ± 0.4 |
|
|
|
|||
