LUO-POS-e1dab717-18

molecule

Metadata

Compound ID LUO-POS-e1dab717-18

Computed quantities

ΔG / kcal M-1 −5.3 ± 0.4
pIC50 3.9 ± 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
RUN1361 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_2 molecule 2.5 ± 0.4 work distributions bootstrapping convergence
RUN1359 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_2 molecule 3.3 ± 0.4 work distributions bootstrapping convergence
RUN1360 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule 4.2 ± 0.7 work distributions bootstrapping convergence
RUN1358 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule 8.0 ± 0.7 work distributions bootstrapping convergence
RUN1357 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule 8.6 ± 0.8 work distributions bootstrapping convergence
RUN1362 MAT-POS-c7726e07-5_1 molecule LUO-POS-e1dab717-18_1 molecule 9.4 ± 1.0 work distributions bootstrapping convergence
Last updated 2022-02-19T14:40:33.006571+00:00
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