MAT-POS-40ad851a-2

molecule

Metadata

Compound ID MAT-POS-40ad851a-2

Computed quantities

ΔG / kcal M-1 −7.8 ± 0.4
pIC50 5.7 ± 0.3

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
RUN451 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-2_2 molecule 0.7 ± 0.6 work distributions bootstrapping convergence
RUN449 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-2_4 molecule 1.1 ± 0.6 work distributions bootstrapping convergence
RUN448 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-2_1 molecule 3.2 ± 0.6 work distributions bootstrapping convergence
RUN450 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-40ad851a-2_3 molecule 3.6 ± 0.6 work distributions bootstrapping convergence
Last updated 2022-01-08T06:28:24.208501+00:00
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