This web provides the top scoring compounds of FDA and
world-non-FDA approved drugs (ZINC) for a representative subset of the SARS-CoV-2 viral
proteins. The analysis has only used experimental 3D
structures (as opposed to predicted models). For each target
protein, its most drug accessible binding pockets have been
computationally identified (there can be up to 10 binding
pockets per target structure), and all drugs aforementioned
have been virtually screened against these binding pockets.
The binding site score characterizes the druggability of the
binding pocket, while the docking score and ligand efficieny
characterizes the pair compound (in its corresponding pose)
and binding site. For each of the binding poses, a PDB
structure with the target protein and the docked molecule
can be downloaded.