| Compound ID | MIC-UNK-5a93dd5f-2 |
| ΔG / kcal M-1 | −8.3 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1150 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_2 |
|
−1.7 ± 0.2 |
|
|
||||
| RUN1151 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_1 |
|
−0.3 ± 0.2 |
|
|
||||
| RUN1148 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_5 |
|
−0.1 ± 0.2 |
|
|
||||
| RUN1155 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_3 |
|
1.7 ± 0.2 |
|
|
||||
| RUN1172 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_6 |
|
8.9 ± 0.2 |
|
|
||||
| RUN1154 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_4 |
|
10.6 ± 0.2 |
|
|
||||