| Compound ID | MIC-UNK-8373f97b-4 |
| ΔG / kcal M-1 | −8.1 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN960 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_1 |
|
0.4 ± 0.3 |
|
|
||||
| RUN962 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_5 |
|
1.8 ± 0.3 |
|
|
||||
| RUN958 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_8 |
|
1.9 ± 0.4 |
|
|
||||
| RUN961 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_7 |
|
3.0 ± 0.4 |
|
|
||||
| RUN970 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_6 |
|
3.2 ± 0.6 |
|
|
||||
| RUN965 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_2 |
|
3.4 ± 0.3 |
|
|
||||
| RUN959 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_4 |
|
3.5 ± 0.5 |
|
|
||||
| RUN969 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-8373f97b-4_3 |
|
3.8 ± 0.6 |
|
|
||||