Compound ID | ALP-POS-afe0272e-1 |
ΔG / kcal M-1 | −13.1 ± 0.2 |
pIC50 | 9.6 ± 0.1 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN94 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−6.2 ± 0.2 |
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RUN92 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−6.0 ± 0.2 |
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RUN93 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−5.6 ± 0.2 |
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RUN95 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_2 |
|
−2.5 ± 0.3 |
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