MAT-POS-e75f6e44-8

molecule

Metadata

Compound ID MAT-POS-e75f6e44-8

Computed quantities

ΔG / kcal M-1 −9.2 ± 0.4
pIC50 6.7 ± 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
RUN650 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_1 molecule −2.7 ± 0.5 work distributions bootstrapping convergence
RUN661 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_3 molecule −2.6 ± 0.6 work distributions bootstrapping convergence
RUN652 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_1 molecule −2.3 ± 0.5 work distributions bootstrapping convergence
RUN656 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_4 molecule −2.1 ± 0.2 work distributions bootstrapping convergence
RUN660 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_1 molecule −1.3 ± 0.7 work distributions bootstrapping convergence
RUN662 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_2 molecule −0.3 ± 0.3 work distributions bootstrapping convergence
RUN655 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_2 molecule −0.1 ± 0.3 work distributions bootstrapping convergence
RUN649 MAT-POS-c7726e07-5_1 molecule MAT-POS-e75f6e44-8_2 molecule 0.0 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-18T10:09:18.847856+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty