Virtual high throughput screening

Virtual high throughput screening

Virtual high throughput screening or virtual screening is a computational technique used in drug discovery research. It involves the rapid in silico assessment of large libraries of chemical structures in order to identify those structures most likely to bind to a drug target, typically a protein receptor or enzyme.cite journal | author = | title = From virtuality to reality - Virtual screening in lead discovery and lead optimization: A medicinal chemistry perspective | journal = Curr Opin Drug Discov Devel | volume = 11 | issue = 4 | pages = 559-68 | year = 2008 | month = July | pmid = 18600572 | issn = ] cite journal | author = Rollinger JM, Stuppner H, Langer T | title = Virtual screening for the discovery of bioactive natural products | journal = Prog Drug Res | volume = 65 | issue = 211 | pages = 213-49 | year = 2008 | pmid = 18084917 | issn = ]


There are two broad categories of screening techniques: ligand-based and structure-based.cite journal | author = McInnes C | title = Virtual screening strategies in drug discovery | journal = Curr Opin Chem Biol | volume = 11 | issue = 5 | pages = 494-502 | year = | pmid = 17936059 | doi = 10.1016/j.cbpa.2007.08.033 | issn = ]


Given a set of structurally diverse ligands that binds to a receptor, a model of the receptor can be build based on what binds to it. These are known as pharmacophore models. A candidate ligand can then be compared to the pharmacophore model to determine whether it is compatible with it and therefore likely to bind.cite journal | author = Sun H | title = Pharmacophore-based virtual screening | journal = Curr Med Chem | volume = 15 | issue = 10 | pages = 1018-24 | year = 2008 | pmid = 18393859 | issn = ]


Structure-based virtual screening involves docking of candidate ligands into a protein target followed by applying a scoring function to estimate the likelihood that the ligand will bind to the protein with high affinity.cite journal | author = Kroemer RT | title = Structure-based drug design: docking and scoring | journal = Curr Protein Pept Sci | volume = 8 | issue = 4 | pages = 312-28 | year = 2007 | pmid = 17696866 | issn = ] cite journal | author = Cavasotto CN, Orry AJ | title = Ligand docking and structure-based virtual screening in drug discovery | journal = Curr Top Med Chem | volume = 7 | issue = 10 | pages = 1006-14 | year = 2007 | pmid = 17508934 | doi = | issn = ]


Virtual screening is useful in the following situations:
* The number of available compounds in a library great exceeds the experimentally based "wet" screen capacity to evaluate these compounds. Virtual screening can then be used to prioritize compounds for screening thereby identifying a greater number of hits than could be identified by screening a random subset of compounds selected from the same library.
* The number of compounds that could be synthesized using combinatorial chemistry methods greatly exceeds the synthetic capacity. Virtual screening can be used to screen a virtual library of compounds that could be synthesized to identify those most likely to bind. Then synthetic capacity can be focused on those compounds.

ee also

*High-throughput screening
*Drug discovery
*Docking (molecular)


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