| Compound ID | MAK-UNK-ffc90da7-9 |
| ΔG / kcal M-1 | −8.2 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN378 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_2 |
|
0.5 ± 0.5 |
|
|
||||
| RUN367 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_1 |
|
0.8 ± 0.5 |
|
|
||||
| RUN393 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_7 |
|
1.2 ± 0.4 |
|
|
||||
| RUN382 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_8 |
|
1.2 ± 0.4 |
|
|
||||
| RUN371 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_4 |
|
1.4 ± 0.4 |
|
|
||||
| RUN386 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_5 |
|
1.8 ± 0.4 |
|
|
||||