MIC-UNK-c85ea37c-3

molecule

Metadata

Compound ID MIC-UNK-c85ea37c-3

Computed quantities

ΔG / kcal M-1 −4.5 ± 0.8
pIC50 3.3 ± 0.6

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
RUN1065 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_2 molecule −4.1 ± 0.9 work distributions bootstrapping convergence
RUN1063 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_2 molecule −2.6 ± 1.0 work distributions bootstrapping convergence
RUN1061 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_1 molecule 2.3 ± 0.9 work distributions bootstrapping convergence
RUN1067 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_1 molecule 2.6 ± 0.8 work distributions bootstrapping convergence
RUN1064 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_2 molecule 2.7 ± 0.9 work distributions bootstrapping convergence
RUN1069 MAT-POS-c7726e07-5_1 molecule MIC-UNK-c85ea37c-3_1 molecule 4.2 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-18T15:56:59.109427+00:00
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