| Compound ID | MIC-UNK-5a93dd5f-2 |
| ΔG / kcal M-1 | −7.6 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN351 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_2 |
|
−0.8 ± 0.2 |
|
|
||||
| RUN356 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_3 |
|
−0.7 ± 0.2 |
|
|
||||
| RUN352 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_1 |
|
0.0 ± 0.2 |
|
|
||||
| RUN349 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_5 |
|
0.2 ± 0.2 |
|
|
||||
| RUN355 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_4 |
|
5.9 ± 0.2 |
|
|
||||
| RUN373 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-2_6 |
|
8.3 ± 0.2 |
|
|
||||