MAT-POS-50a80394-8

molecule

Metadata

Compound ID MAT-POS-50a80394-8

Computed quantities

ΔG / kcal M-1 −7.4 ± 0.7
pIC50 5.4 ± 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
RUN603 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-50a80394-8_1 molecule 1.6 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-01-09T19:15:25.278189+00:00
Generated by fah-xchem version pre-sprint-5+122.gaf80f5c.dirty