MAT-POS-e75f6e44-9

molecule

Metadata

Compound ID MAT-POS-e75f6e44-9

Computed quantities

ΔG / kcal M-1 −11.0 ± 0.3
pIC50 8.0 ± 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
RUN1750 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −5.0 ± 0.4 work distributions bootstrapping convergence
RUN1754 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −3.5 ± 0.7 work distributions bootstrapping convergence
RUN1752 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_4 molecule −2.5 ± 0.3 work distributions bootstrapping convergence
RUN1748 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −1.3 ± 0.6 work distributions bootstrapping convergence
RUN1747 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 0.4 ± 0.3 work distributions bootstrapping convergence
RUN1755 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 0.4 ± 0.5 work distributions bootstrapping convergence
RUN1744 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 1.0 ± 0.3 work distributions bootstrapping convergence
RUN1751 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_3 molecule 1.0 ± 0.6 work distributions bootstrapping convergence
Last updated 2022-02-21T02:56:56.162609+00:00
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