| Compound ID | MIC-UNK-0a05c952-1 |
| ΔG / kcal M-1 | −10.4 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN3503 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_7 |
|
−4.9 ± 0.2 |
|
|
||||
| RUN3498 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_3 |
|
−2.2 ± 0.2 |
|
|
||||
| RUN3502 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_6 |
|
−2.1 ± 0.2 |
|
|
||||
| RUN3504 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_8 |
|
−0.7 ± 0.2 |
|
|
||||
| RUN3497 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_2 |
|
−0.6 ± 0.2 |
|
|
||||
| RUN3493 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_1 |
|
0.0 ± 0.1 |
|
|
||||
| RUN3499 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_4 |
|
1.6 ± 0.2 |
|
|
||||
| RUN3500 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-0a05c952-1_5 |
|
2.8 ± 0.2 |
|
|
||||