| Compound ID | MIC-UNK-9582b2c5-1 |
| ΔG / kcal M-1 | −14.5 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN200 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_6 |
|
−6.9 ± 0.2 |
|
|
||||
| RUN193 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_5 |
|
−3.0 ± 0.4 |
|
|
||||
| RUN172 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_7 |
|
−2.2 ± 0.3 |
|
|
||||
| RUN212 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_2 |
|
−0.6 ± 0.3 |
|
|
||||
| RUN199 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_4 |
|
−0.3 ± 0.3 |
|
|
||||
| RUN176 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_8 |
|
0.4 ± 0.3 |
|
|
||||
| RUN195 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_3 |
|
2.0 ± 0.3 |
|
|
||||
| RUN175 | MAT-POS-b3e365b9-1_1 |
|
MIC-UNK-9582b2c5-1_1 |
|
3.3 ± 0.3 |
|
|
||||