MAT-POS-50a80394-5

molecule

Metadata

Compound ID MAT-POS-50a80394-5

Computed quantities

ΔG / kcal M-1 −9.5 ± 0.3
pIC50 6.9 ± 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
RUN1305 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −1.0 ± 0.5 work distributions bootstrapping convergence
RUN1303 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule −0.7 ± 0.3 work distributions bootstrapping convergence
RUN1300 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −0.7 ± 0.4 work distributions bootstrapping convergence
RUN1295 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule −0.5 ± 0.3 work distributions bootstrapping convergence
RUN1298 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −0.4 ± 0.4 work distributions bootstrapping convergence
RUN1302 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule 0.4 ± 0.3 work distributions bootstrapping convergence
RUN1304 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_3 molecule 0.5 ± 0.4 work distributions bootstrapping convergence
RUN1301 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_4 molecule 1.5 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-19T09:38:20.903945+00:00
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