| Compound ID | MIC-UNK-5a93dd5f-9 |
| ΔG / kcal M-1 | −7.4 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN430 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_7 |
|
0.4 ± 0.6 |
|
|
||||
| RUN429 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_8 |
|
0.5 ± 0.4 |
|
|
||||
| RUN425 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_5 |
|
1.6 ± 0.5 |
|
|
||||
| RUN428 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_6 |
|
2.3 ± 0.6 |
|
|
||||
| RUN424 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_4 |
|
7.6 ± 0.4 |
|
|
||||
| RUN422 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_1 |
|
9.1 ± 0.3 |
|
|
||||
| RUN423 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_3 |
|
9.3 ± 0.4 |
|
|
||||
| RUN421 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-9_2 |
|
11.0 ± 0.4 |
|
|
||||