| Compound ID | LUO-POS-ed2cfb03-1 |
| ΔG / kcal M-1 | −7.8 ± 0.9 |
| pIC50 | 5.7 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN601 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
−3.4 ± 0.9 |
|
|
|
|||
| RUN602 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
−1.6 ± 1.0 |
|
|
|
|||
| RUN605 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
−0.2 ± 0.9 |
|
|
|
|||
