Compound ID | EDJ-MED-4138fde9-4 |
ΔG / kcal M-1 | −5.6 ± 0.7 |
pIC50 | 4.1 ± 0.5 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN2089 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
−1.2 ± 0.9 |
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RUN2088 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
−1.2 ± 0.8 |
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RUN2086 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
0.3 ± 1.0 |
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RUN2091 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_2 |
|
0.9 ± 0.7 |
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RUN2085 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
3.8 ± 0.8 |
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RUN2090 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_2 |
|
4.7 ± 0.8 |
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