MAT-POS-e75f6e44-9

molecule

Metadata

Compound ID MAT-POS-e75f6e44-9

Computed quantities

ΔG / kcal M-1 −9.9 ± 0.2
pIC50 7.2 ± 0.2

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
RUN665 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_4 molecule −3.3 ± 0.3 work distributions bootstrapping convergence
RUN666 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_3 molecule −2.6 ± 0.5 work distributions bootstrapping convergence
RUN657 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −2.2 ± 0.4 work distributions bootstrapping convergence
RUN664 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −2.0 ± 0.4 work distributions bootstrapping convergence
RUN659 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_1 molecule −1.6 ± 0.5 work distributions bootstrapping convergence
RUN663 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 0.0 ± 0.3 work distributions bootstrapping convergence
RUN667 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 0.4 ± 0.4 work distributions bootstrapping convergence
RUN658 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-9_2 molecule 0.6 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-17T12:45:15.857263+00:00
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