Name		Name	Last commit message	Last commit date
parent directory ..
.ipynb_checkpoints		.ipynb_checkpoints
README.md		README.md
checking_enamine_ids_and_new_centroids.ipynb		checking_enamine_ids_and_new_centroids.ipynb
compound_selection.ipynb		compound_selection.ipynb
fast_zinc_test.ipynb		fast_zinc_test.ipynb
filter.ipynb		filter.ipynb
manifold_fix.ipynb		manifold_fix.ipynb
read_frags_mac.ipynb		read_frags_mac.ipynb
read_frags_mpro.ipynb		read_frags_mpro.ipynb
score_topN.ipynb		score_topN.ipynb
test_clustering.ipynb		test_clustering.ipynb
visualise_clustering_methods.ipynb		visualise_clustering_methods.ipynb
visualise_picks.ipynb		visualise_picks.ipynb
visualise_picks_and_clusters.ipynb		visualise_picks_and_clusters.ipynb
zinc_ef.ipynb		zinc_ef.ipynb

README.md

Notebooks

This directory contains notebooks for running FRESCO and visualising the results of using FRESCO to screen EnamineREAL for hits against Mpro and nsp3-Mac1.

File descriptions

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