| Compound ID | MIC-UNK-5a93dd5f-1 |
| ΔG / kcal M-1 | −7.9 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1152 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_2 |
|
−1.1 ± 0.2 |
|
|
||||
| RUN1159 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_5 |
|
−0.3 ± 0.2 |
|
|
||||
| RUN1157 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_3 |
|
−0.1 ± 0.2 |
|
|
||||
| RUN1149 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_1 |
|
0.2 ± 0.2 |
|
|
||||
| RUN1156 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_6 |
|
2.4 ± 0.2 |
|
|
||||
| RUN1153 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_4 |
|
5.0 ± 0.2 |
|
|
||||