MAT-POS-40ad851a-2

molecule

Metadata

Compound ID MAT-POS-40ad851a-2

Computed quantities

ΔG / kcal M-1 −2.1 ± 0.8
pIC50 1.5 ± 0.5

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
RUN992 MAT-POS-c7726e07-5_1 molecule MAT-POS-40ad851a-2_2 molecule −1.9 ± 0.9 work distributions bootstrapping convergence
RUN991 MAT-POS-c7726e07-5_1 molecule MAT-POS-40ad851a-2_1 molecule 3.5 ± 0.9 work distributions bootstrapping convergence
RUN993 MAT-POS-c7726e07-5_1 molecule MAT-POS-40ad851a-2_1 molecule 5.2 ± 0.8 work distributions bootstrapping convergence
RUN997 MAT-POS-c7726e07-5_1 molecule MAT-POS-40ad851a-2_2 molecule 5 ± 1 work distributions bootstrapping convergence
RUN994 MAT-POS-c7726e07-5_1 molecule MAT-POS-40ad851a-2_1 molecule 5.7 ± 1.0 work distributions bootstrapping convergence
Last updated 2022-02-18T08:40:45.137629+00:00
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