| Compound ID | MAT-POS-11b63608-1 |
| ΔG / kcal M-1 | −7.8 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN93 | MAT-POS-8a69d52e-7_1 |
|
MAT-POS-11b63608-1_1 |
|
−0.3 ± 0.1 |
|
|
||||
| RUN123 | MAT-POS-8a69d52e-7_1 |
|
MAT-POS-11b63608-1_2 |
|
1.8 ± 0.2 |
|
|
||||