| Compound ID | LUO-POS-b4dec3be-1 |
| ΔG / kcal M-1 | −10.7 ± 0.2 |
| pIC50 | 7.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN125 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_2 |
|
−3.5 ± 0.3 |
|
|
|
|||
| RUN126 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−3.0 ± 0.5 |
|
|
|
|||
| RUN124 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−2.8 ± 0.5 |
|
|
|
|||
| RUN123 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-b4dec3be-1_1 |
|
−2.8 ± 0.4 |
|
|
|
|||