- Virtual high throughput screening
Virtual high throughput screening or virtual screening is a computational technique used in
drug discoveryresearch. It involves the rapid in silicoassessment of large libraries of chemical structures in order to identify those structures most likely to bind to a drug target, typically a proteinreceptor 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
pharmacophoremodels. 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 chemistrymethods 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.
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