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Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme.
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screening virtual compounds molecular ligands receptor methods ligand active binding structure pharmacophore target structural approaches similarity used docking ligand-based activity
| Subject | Predicate | Object | Confidence | Src |
|---|---|---|---|---|
| Autodock-SS have also been developed.Field-based virtual screeningField-based virtual screening methods extend shape-based similarity approaches by considering not only molecular shape but also the physicochemical interaction fields that govern ligand | instance of | Other shape-based molecular similarity methods | 0.80 | text |
| Autodock-SS have also been developed | instance of | Other shape-based molecular similarity methods | 0.80 | text |
| hydrogen-bond donors | instance of | rather than from a set of known active ligands.Key interaction features - | 0.80 | text |
| acceptors | instance of | rather than from a set of known active ligands.Key interaction features - | 0.80 | text |
| hydrophobic regions | instance of | rather than from a set of known active ligands.Key interaction features - | 0.80 | text |
| charged residues | instance of | rather than from a set of known active ligands.Key interaction features - | 0.80 | text |
| and metal-binding sites - are identified based on the spatial arrangement of amino acid residues within the binding pocket | instance of | rather than from a set of known active ligands.Key interaction features - | 0.80 | text |
| Boltz-2 exemplify this strategy by predicting bound complex structures directly from sequence | instance of | based frameworks | 0.80 | text |
| ligand information | instance of | based frameworks | 0.80 | text |
| Virtual screening | has method | Given | 0.60 | section |
| Virtual screening | has method | Different | 0.60 | section |
| Virtual screening | has method | Another | 0.60 | section |
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