LUO-POS-b4dec3be-1

molecule

Metadata

Compound ID LUO-POS-b4dec3be-1

Computed quantities

ΔG / kcal M-1 −9.9 ± 0.1
pIC50 7.25 ± 0.09

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
RUN1213 MAT-POS-c7726e07-5_1 molecule LUO-POS-b4dec3be-1_2 molecule −0.9 ± 0.2 work distributions bootstrapping convergence
RUN1211 MAT-POS-c7726e07-5_1 molecule LUO-POS-b4dec3be-1_1 molecule −0.15 ± 0.01 work distributions bootstrapping convergence
RUN1212 MAT-POS-c7726e07-5_1 molecule LUO-POS-b4dec3be-1_1 molecule −0.13 ± 0.03 work distributions bootstrapping convergence
RUN1210 MAT-POS-c7726e07-5_1 molecule LUO-POS-b4dec3be-1_1 molecule −0.12 ± 0.01 work distributions bootstrapping convergence
Last updated 2022-02-21T20:01:09.902656+00:00
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