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Virtual Screening

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. Using the molecular docking between small molecule compounds and drug targets, VS can quickly select active compounds with druggability from tens to millions of molecules, greatly reducing the number of experimental compounds, shortening the research cycle, and reducing the cost of drug development. Virtual screening methods are mainly divided into structure-based virtual screening (SBVS) and ligand-based virtual screening (LBVS). According to reports, the positive rate of VS is 5%-30%. In nowadays, virtual screening has become the most promising drug development tool.

  • Virtual Screening