Compound ID | VLA-UNK-8e615992-5 |
ΔG / kcal M-1 | −11.7 ± 0.4 |
pIC50 | 8.6 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN476 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_2 |
|
−6.5 ± 0.4 |
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RUN477 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_2 |
|
−4.5 ± 0.4 |
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RUN475 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_1 |
|
0.1 ± 0.3 |
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RUN478 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-5_1 |
|
0.5 ± 0.4 |
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