MIC-UNK-c85ea37c-1

molecule

Metadata

Compound ID MIC-UNK-c85ea37c-1

Computed quantities

ΔG / kcal M-1 −7.9 ± 1.0
pIC50 5.8 ± 0.7

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
RUN1010 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-1_1 molecule −0.8 ± 0.8 work distributions bootstrapping convergence
RUN1005 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-1_1 molecule −0.8 ± 1.0 work distributions bootstrapping convergence
RUN1008 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-1_2 molecule 0.2 ± 0.9 work distributions bootstrapping convergence
RUN1007 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-1_2 molecule 4 ± 1 work distributions bootstrapping convergence
Last updated 2022-02-18T10:31:38.609029+00:00
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