Compound ID | MIC-UNK-c85ea37c-3 |
ΔG / kcal M-1 | −4.5 ± 0.8 |
pIC50 | 3.3 ± 0.6 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1065 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
−4.1 ± 0.9 |
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RUN1063 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
−2.6 ± 1.0 |
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RUN1061 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.3 ± 0.9 |
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RUN1067 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
2.6 ± 0.8 |
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RUN1064 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_2 |
|
2.7 ± 0.9 |
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RUN1069 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-3_1 |
|
4.2 ± 0.9 |
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