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Concept
Virtual screening
Summary
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.
Virtual screening has been defined as "automatically evaluating very large libraries of compounds" using computer programs. As this definition suggests, VS has largely been a numbers game focusing on how the enormous chemical space of over 1060 conceivable compounds can be filtered to a manageable number that can be synthesized, purchased, and tested. Although searching the entire chemical universe may be a theoretically interesting problem, more practical VS scenarios focus on designing and optimizing targeted combinatorial libraries and enriching libraries of available compounds from in-house compound repositories or vendor offerings. As the accuracy of the method has increased, virtual screening has become an integral part of the drug discovery process. Virtual Screening can be used to select in house database compounds for screening, choose compounds that can be purchased externally, and to choose which compound should be synthesized next.
There are two broad categories of screening techniques: ligand-based and structure-based. The remainder of this page will reflect Figure 1 Flow Chart of Virtual Screening.
Given a set of structurally diverse ligands that binds to a receptor, a model of the receptor can be built by exploiting the collective information contained in such set of ligands. Different computational techniques explore the structural, electronic, molecular shape, and physicochemical similarities of different ligands that could imply their mode of action against a specific molecular receptor or cell lines. A candidate ligand can then be compared to the pharmacophore model to determine whether it is compatible with it and therefore likely to bind. Different 2D chemical similarity analysis methods have been used to scan a databases to find active ligands.
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