| Compound ID | MIC-UNK-5a93dd5f-7 |
| ΔG / kcal M-1 | −7.7 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN440 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_8 |
|
0.1 ± 0.4 |
|
|
||||
| RUN432 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_5 |
|
0.3 ± 0.4 |
|
|
||||
| RUN433 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_7 |
|
0.7 ± 0.4 |
|
|
||||
| RUN431 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_6 |
|
2.8 ± 0.7 |
|
|
||||
| RUN426 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_3 |
|
8.5 ± 0.5 |
|
|
||||
| RUN418 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_2 |
|
9.1 ± 0.3 |
|
|
||||
| RUN434 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_4 |
|
10.5 ± 0.5 |
|
|
||||
| RUN416 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-7_1 |
|
14.5 ± 0.4 |
|
|
||||