ALP-POS-afe0272e-1

molecule

Metadata

Compound ID ALP-POS-afe0272e-1

Computed quantities

ΔG / kcal M-1 −13.1 ± 0.2
pIC50 9.6 ± 0.1

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
RUN94 MAT-POS-c7726e07-5_1 molecule ALP-POS-afe0272e-1_1 molecule −6.2 ± 0.2 work distributions bootstrapping convergence
RUN92 MAT-POS-c7726e07-5_1 molecule ALP-POS-afe0272e-1_1 molecule −6.0 ± 0.2 work distributions bootstrapping convergence
RUN93 MAT-POS-c7726e07-5_1 molecule ALP-POS-afe0272e-1_1 molecule −5.6 ± 0.2 work distributions bootstrapping convergence
RUN95 MAT-POS-c7726e07-5_1 molecule ALP-POS-afe0272e-1_2 molecule −2.5 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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