| Compound ID | LUO-POS-b4dec3be-2 |
| ΔG / kcal M-1 | −9.70 ± 0.08 |
| pIC50 | 7.07 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1217 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.15 ± 0.01 |
|
|
|
|||
| RUN1215 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.12 ± 0.01 |
|
|
|
|||
| RUN1214 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_1 |
|
−0.12 ± 0.03 |
|
|
|
|||
| RUN1216 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-2_2 |
|
0.1 ± 0.3 |
|
|
|
|||
