| Compound ID | MIC-UNK-8373f97b-5 |
| ΔG / kcal M-1 | −8.3 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN974 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_1 |
|
0.3 ± 0.4 |
|
|
||||
| RUN963 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_3 |
|
1.0 ± 0.5 |
|
|
||||
| RUN977 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_7 |
|
2.0 ± 0.4 |
|
|
||||
| RUN964 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_6 |
|
2.4 ± 0.5 |
|
|
||||
| RUN968 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_2 |
|
3.3 ± 0.4 |
|
|
||||
| RUN972 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_5 |
|
3.5 ± 0.4 |
|
|
||||
| RUN973 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_8 |
|
5.3 ± 0.3 |
|
|
||||
| RUN971 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_4 |
|
5.5 ± 0.5 |
|
|
||||