Compound ID | EDJ-MED-ee81482e-3 |
ΔG / kcal M-1 | −1.6 ± 0.8 |
pIC50 | 1.2 ± 0.6 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1015 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
−1.5 ± 0.9 |
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RUN1012 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
−0.9 ± 0.9 |
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RUN1014 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
−0.9 ± 0.9 |
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RUN1016 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
3 ± 1 |
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RUN1013 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
2.7 ± 1.0 |
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RUN1011 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
3.2 ± 1.0 |
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RUN1017 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
6 ± 1 |
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RUN1018 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
8.1 ± 0.9 |
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