| Compound ID | MAK-UNK-ffc90da7-1 |
| ΔG / kcal M-1 | −7.6 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN413 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_3 |
|
0.1 ± 0.5 |
|
|
||||
| RUN408 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_4 |
|
2.5 ± 0.6 |
|
|
||||
| RUN364 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_2 |
|
5.5 ± 0.4 |
|
|
||||
| RUN366 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_1 |
|
6.3 ± 0.4 |
|
|
||||