MAT-POS-50a80394-4

molecule

Metadata

Compound ID MAT-POS-50a80394-4

Computed quantities

ΔG / kcal M-1 −8.8 ± 0.3
pIC50 6.4 ± 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
RUN108 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_3 molecule −2.2 ± 0.4 work distributions bootstrapping convergence
RUN112 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_4 molecule −1.4 ± 0.4 work distributions bootstrapping convergence
RUN114 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule −1.0 ± 0.4 work distributions bootstrapping convergence
RUN109 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule −0.3 ± 0.3 work distributions bootstrapping convergence
RUN111 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule −0.2 ± 0.4 work distributions bootstrapping convergence
RUN110 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule −0.1 ± 0.4 work distributions bootstrapping convergence
RUN107 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule 0.2 ± 0.3 work distributions bootstrapping convergence
RUN113 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule 0.7 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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