| Compound ID | MIC-UNK-8373f97b-5 |
| ΔG / kcal M-1 | −6.7 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN233 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_3 |
|
2.1 ± 0.3 |
|
|
||||
| RUN229 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_1 |
|
2.6 ± 0.2 |
|
|
||||
| RUN230 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_2 |
|
4.5 ± 0.3 |
|
|
||||
| RUN231 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-5_5 |
|
5.2 ± 0.4 |
|
|
||||