MAT-POS-50a80394-4

molecule

Metadata

Compound ID MAT-POS-50a80394-4

Computed quantities

ΔG / kcal M-1 −9.5 ± 0.2
pIC50 7.0 ± 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
RUN1198 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule −0.4 ± 0.4 work distributions bootstrapping convergence
RUN1196 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule −0.3 ± 0.4 work distributions bootstrapping convergence
RUN1197 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule 0.0 ± 0.3 work distributions bootstrapping convergence
RUN1201 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule 0.0 ± 0.3 work distributions bootstrapping convergence
RUN1199 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_2 molecule 0.2 ± 0.4 work distributions bootstrapping convergence
RUN1194 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_1 molecule 0.7 ± 0.3 work distributions bootstrapping convergence
RUN1200 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_4 molecule 0.7 ± 0.3 work distributions bootstrapping convergence
RUN1195 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-4_3 molecule 0.9 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-19T01:07:10.430884+00:00
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