| Compound ID | MAT-POS-b5746674-98 |
| ΔG / kcal M-1 | −10.6 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN75 | PET-UNK-29afea89-2_1 |
|
MAT-POS-b5746674-98_2 |
|
−4.3 ± 0.2 |
|
|
||||
| RUN73 | PET-UNK-29afea89-2_1 |
|
MAT-POS-b5746674-98_1 |
|
−1.2 ± 0.2 |
|
|
||||