| Compound ID | MIC-UNK-5a93dd5f-1 |
| ΔG / kcal M-1 | −8.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN353 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_2 |
|
−1.6 ± 0.2 |
|
|
||||
| RUN358 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_3 |
|
−0.2 ± 0.2 |
|
|
||||
| RUN360 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_5 |
|
0.1 ± 0.2 |
|
|
||||
| RUN350 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_1 |
|
0.2 ± 0.2 |
|
|
||||
| RUN357 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_6 |
|
1.9 ± 0.2 |
|
|
||||
| RUN354 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_4 |
|
9.0 ± 0.2 |
|
|
||||