| Compound ID | MAK-UNK-ffc90da7-1 |
| ΔG / kcal M-1 | −7.9 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1133 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_4 |
|
−1.0 ± 0.3 |
|
|
||||
| RUN1143 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_3 |
|
2.4 ± 0.2 |
|
|
||||
| RUN1085 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_2 |
|
8.3 ± 0.2 |
|
|
||||
| RUN1092 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-1_1 |
|
8.5 ± 0.3 |
|
|
||||