This directory contains notebooks for running FRESCO and visualising the results of using FRESCO to screen EnamineREAL for hits against Mpro and nsp3-Mac1.
name | description |
---|---|
read_frags_mpro.ipynb |
notebook for reading fragment data from Mpro and fitting KDEs on the fragment ensemble |
read_frags_mac1.ipynb |
notebook for reading fragment data from nsp3-Mac1 and fitting KDEs on the fragment ensemble |
filter.ipynb |
notebook for applying physicochemical filters on top-N molecules from screening EnamineREAL |
compound_selection.ipynb |
notebook for visualising selected compounds after running butina clustering + selection procedure |