MAT-POS-38eb6498-5

molecule

Metadata

Compound ID MAT-POS-38eb6498-5

Computed quantities

ΔG / kcal M-1 −8.6 ± 0.1
pIC50 6.25 ± 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
RUN442 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_1 molecule −1.58 ± 0.07 work distributions bootstrapping convergence
RUN438 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_1 molecule −1.55 ± 0.08 work distributions bootstrapping convergence
RUN444 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_1 molecule −1.39 ± 0.10 work distributions bootstrapping convergence
RUN436 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_1 molecule −1.0 ± 0.1 work distributions bootstrapping convergence
RUN445 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_2 molecule −0.3 ± 0.4 work distributions bootstrapping convergence
RUN440 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-5_2 molecule 0.5 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-17T07:44:05.337057+00:00
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