Compound ID | EDJ-MED-6b23330e-2 |
ΔG / kcal M-1 | −8.9 ± 0.3 |
pIC50 | 6.5 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN492 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
−3.7 ± 0.6 |
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RUN490 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
−2.8 ± 0.5 |
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RUN494 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_2 |
|
−1.7 ± 0.4 |
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RUN491 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
−1.0 ± 0.7 |
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