| Compound ID | MAK-UNK-ffc90da7-4 |
| ΔG / kcal M-1 | −8.1 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1192 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_6 |
|
−1.3 ± 0.2 |
|
|
||||
| RUN1204 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_8 |
|
−1.3 ± 0.3 |
|
|
||||
| RUN1191 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_5 |
|
−0.3 ± 0.3 |
|
|
||||
| RUN1209 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_7 |
|
1.3 ± 0.3 |
|
|
||||
| RUN1183 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_3 |
|
5.0 ± 0.2 |
|
|
||||
| RUN1158 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_4 |
|
5.1 ± 0.3 |
|
|
||||
| RUN1176 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_1 |
|
5.2 ± 0.3 |
|
|
||||
| RUN1168 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_2 |
|
6.2 ± 0.2 |
|
|
||||