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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 structures that are most likely to bind to a drug target, typically a protein receptor or enzyme. In essence, the basic premise behind virtual screening or even behind all approaches of rational drug design, either target structure-based drug design or small molecule structure based drug design, is the theory of ligand-receptor recognition. Virtual screening approaches by means of docking reflect the ligand-receptor binding process directly. And it is designed for searching large scale hypothetical databases of chemical structures or screening libraries by using computational analysis and for selecting a limited number of candidate molecules likely to be active against a chosen biological receptor. Therefore, virtual screening is a logical extension of three-dimensional (3D) pharmacophore based database searching (PBDS) or compound docking and is capable of automatically evaluating very large databases of compounds. |
