Compound ID | EDJ-MED-4138fde9-4 |
ΔG / kcal M-1 | −7.5 ± 0.4 |
pIC50 | 5.4 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1002 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_2 |
|
−1.2 ± 0.4 |
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RUN1001 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_2 |
|
−0.7 ± 0.5 |
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RUN998 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
−0.7 ± 0.8 |
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RUN1003 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
0.1 ± 0.6 |
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RUN1006 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
0.1 ± 0.6 |
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RUN1000 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-4_1 |
|
0.4 ± 0.7 |
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