Compound ID | MAT-POS-40ad851a-1 |
ΔG / kcal M-1 | −8.4 ± 0.3 |
pIC50 | 6.1 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN952 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_4 |
|
−0.1 ± 0.5 |
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RUN958 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_6 |
|
−0.1 ± 0.6 |
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RUN949 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_3 |
|
0.7 ± 0.5 |
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RUN967 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
3.3 ± 0.5 |
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RUN951 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
3.6 ± 0.5 |
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RUN956 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_8 |
|
3.7 ± 0.6 |
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RUN964 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_7 |
|
4.5 ± 0.8 |
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RUN950 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_5 |
|
5.2 ± 0.7 |
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