| Compound ID | MAK-UNK-8be7dca9-3 |
| ΔG / kcal M-1 | −7.2 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN96 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-8be7dca9-3_3 |
|
−0.0 ± 0.1 |
|
|
||||
| RUN89 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-8be7dca9-3_1 |
|
1.09 ± 0.10 |
|
|
||||
| RUN122 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-8be7dca9-3_2 |
|
1.8 ± 0.3 |
|
|
||||
| RUN30 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-8be7dca9-3_4 |
|
3.3 ± 0.4 |
|
|
||||