MAT-POS-40ad851a-1

molecule

Metadata

Compound ID MAT-POS-40ad851a-1

Computed quantities

ΔG / kcal M-1 −8.4 ± 0.3
pIC50 6.1 ± 0.2

Experimental data

ΔG / kcal M-1 TBD
pIC50 TBD
IC50 / µM TBD

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN952 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_4 molecule −0.1 ± 0.5 work distributions bootstrapping convergence
RUN958 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_6 molecule −0.1 ± 0.6 work distributions bootstrapping convergence
RUN949 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_3 molecule 0.7 ± 0.5 work distributions bootstrapping convergence
RUN967 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_2 molecule 3.3 ± 0.5 work distributions bootstrapping convergence
RUN951 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_1 molecule 3.6 ± 0.5 work distributions bootstrapping convergence
RUN956 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_8 molecule 3.7 ± 0.6 work distributions bootstrapping convergence
RUN964 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_7 molecule 4.5 ± 0.8 work distributions bootstrapping convergence
RUN950 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-1_5 molecule 5.2 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-01-08T06:37:21.173141+00:00
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