LUO-POS-e1dab717-18

molecule

Metadata

Compound ID LUO-POS-e1dab717-18

Computed quantities

ΔG / kcal M-1 −13.4 ± 0.4
pIC50 9.7 ± 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
RUN270 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule −6.9 ± 0.6 work distributions bootstrapping convergence
RUN271 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule −6.8 ± 0.8 work distributions bootstrapping convergence
RUN272 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule −6.7 ± 0.8 work distributions bootstrapping convergence
RUN274 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule −5.8 ± 0.5 work distributions bootstrapping convergence
RUN273 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_2 molecule −2.0 ± 0.4 work distributions bootstrapping convergence
RUN275 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_2 molecule −0.2 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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