| Compound ID | MIC-UNK-5a93dd5f-1 |
| ΔG / kcal M-1 | −8.2 ± 0.7 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN362 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_3 |
|
−0.3 ± 0.7 |
|
|
||||
| RUN361 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_1 |
|
2.6 ± 0.5 |
|
|
||||
| RUN365 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_5 |
|
3.2 ± 0.7 |
|
|
||||
| RUN352 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_2 |
|
11.6 ± 0.8 |
|
|
||||
| RUN369 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_6 |
|
11.8 ± 0.4 |
|
|
||||
| RUN351 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-1_4 |
|
14.1 ± 0.6 |
|
|
||||