MAT-POS-b4d6b7fc-7

molecule

Metadata

Compound ID MAT-POS-b4d6b7fc-7

Computed quantities

ΔG / kcal M-1 −8.8 ± 0.4
pIC50 6.4 ± 0.3

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
RUN552 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_1 molecule −5.2 ± 0.7 work distributions bootstrapping convergence
RUN557 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_1 molecule −4.3 ± 0.8 work distributions bootstrapping convergence
RUN558 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_2 molecule −4.0 ± 0.3 work distributions bootstrapping convergence
RUN553 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_1 molecule −3.1 ± 0.7 work distributions bootstrapping convergence
RUN556 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_2 molecule −2.0 ± 0.4 work distributions bootstrapping convergence
RUN554 MAT-POS-c7726e07-5_1 molecule MAT-POS-b4d6b7fc-7_1 molecule −0.4 ± 0.8 work distributions bootstrapping convergence
Last updated 2022-02-17T02:37:43.455512+00:00
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