| Compound ID | LUO-POS-b4dec3be-2 |
| ΔG / kcal M-1 | −9.2 ± 0.2 |
| pIC50 | 6.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN129 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_2 |
|
−2.3 ± 0.3 |
|
|
|
|||
| RUN131 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.80 ± 0.04 |
|
|
|
|||
| RUN127 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.72 ± 0.02 |
|
|
|
|||
| RUN128 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.57 ± 0.03 |
|
|
|
|||
