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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Show predicted pIC50s and IC50s as well for compounds and microstates views #81

Open jchodera opened 3 years ago

jchodera commented 3 years ago

We should also add columns for predicted pIC50 and IC50s for compound and microstate views.

pIC50 = - log10( exp(-dg) )
IC50 = 10^pIC50 * (1 M)

where 1 M is one molar. We generally display IC50 in µM.