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DHODH virtual screen

Virtual screening of DHODH inhibitors reported in Schuhknecht et al., A human metabolic map of pharmacological perturbations unlocks new modes of action for conventional drugs.

results/scoreplot_DiffDock.svg

The main summary plot (above) can be re-produced by running summary_figure_plot.ipynb under workflow/notebooks/. The directory contains additional notebooks used to prepare the data for docking, and process the raw results. The docking pipeline can be found under workflow/Snakefile.