LUO-POS-e1dab717-7

molecule

Metadata

Compound ID LUO-POS-e1dab717-7

Computed quantities

ΔG / kcal M-1 −8.6 ± 0.7
pIC50 6.3 ± 0.5

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
RUN2002 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_1 molecule −4.4 ± 0.7 work distributions bootstrapping convergence
RUN2010 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_1 molecule −1.9 ± 0.7 work distributions bootstrapping convergence
RUN2008 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_1 molecule −1.6 ± 0.7 work distributions bootstrapping convergence
RUN2005 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_1 molecule −0.4 ± 0.6 work distributions bootstrapping convergence
RUN2004 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_2 molecule 0.1 ± 0.8 work distributions bootstrapping convergence
RUN2001 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_1 molecule 0.8 ± 0.8 work distributions bootstrapping convergence
RUN2012 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-7_2 molecule 3.5 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-22T05:11:30.550352+00:00
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