| Compound ID | MIC-UNK-8373f97b-5 |
| ΔG / kcal M-1 | −8.5 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN239 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_1 |
|
−0.3 ± 0.4 |
|
|
||||
| RUN242 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_7 |
|
1.5 ± 0.4 |
|
|
||||
| RUN228 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_3 |
|
1.6 ± 0.4 |
|
|
||||
| RUN229 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_6 |
|
2.8 ± 0.6 |
|
|
||||
| RUN237 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_5 |
|
3.1 ± 0.5 |
|
|
||||
| RUN238 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_8 |
|
3.6 ± 0.4 |
|
|
||||
| RUN233 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_2 |
|
5.0 ± 0.7 |
|
|
||||