VLA-UNK-8e615992-5

molecule

Metadata

Compound ID VLA-UNK-8e615992-5

Computed quantities

ΔG / kcal M-1 −11.7 ± 0.4
pIC50 8.6 ± 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
RUN476 MAT-POS-c7726e07-5_1 molecule VLA-UNK-8e615992-5_2 molecule −6.5 ± 0.4 work distributions bootstrapping convergence
RUN477 MAT-POS-c7726e07-5_1 molecule VLA-UNK-8e615992-5_2 molecule −4.5 ± 0.4 work distributions bootstrapping convergence
RUN475 MAT-POS-c7726e07-5_1 molecule VLA-UNK-8e615992-5_1 molecule 0.1 ± 0.3 work distributions bootstrapping convergence
RUN478 MAT-POS-c7726e07-5_1 molecule VLA-UNK-8e615992-5_1 molecule 0.5 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-16T19:44:34.470546+00:00
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