| Compound ID | LUO-POS-b4dec3be-1 |
| ΔG / kcal M-1 | −9.9 ± 0.1 |
| pIC50 | 7.25 ± 0.09 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1213 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_2 |
|
−0.9 ± 0.2 |
|
|
|
|||
| RUN1211 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−0.15 ± 0.01 |
|
|
|
|||
| RUN1212 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−0.13 ± 0.03 |
|
|
|
|||
| RUN1210 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−0.12 ± 0.01 |
|
|
|
|||