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Identification of novel Nrf2 activators through quantum modeling. Starting with a training set of compounds shown in vitro to activate the Nrf2 pathway (A), we identified quantum components (QC) that a molecule should possess for activity (red and green shaded areas, B). The virtual screen identified and rank-ordered novel compounds (C) that Gradient’s algorithms predicted to activate the Nrf2 pathway by the presence of one or more quantum components, D.
