Molecular docking: Difference between revisions
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[[Image:Docking.jpg|right|300px|]] '''Molecular docking''' is the process of posing and scoring small molecules in the binding sites of macromolecules, usually proteins. In low throughput, it can be used for understanding a [[structure activity relationship]] series. In high throughput, also called [[virtual screening]], it can be used for ranking a database of small, often drug-like molecules from best to worst according to some [[scoring scheme]]. Top scoring compounds are inspected for purchase or, in the case of a [[virtual library]], synthesis. | [[Image:Docking.jpg|right|300px|]] '''Molecular docking''' is the process of posing and scoring small molecules in the binding sites of macromolecules, usually proteins. In low throughput, it can be used for understanding a [[structure activity relationship]] series. In high throughput, also called [[virtual screening]], it can be used for ranking a database of small, often drug-like molecules from best to worst according to some [[scoring scheme]]. Top scoring compounds are inspected for purchase or, in the case of a [[virtual library]], synthesis. | ||
[[Portal:DOCK DOCK]] is the implementation of molecular docking and virtual screening that we develop and use at [[UCSF]]. | [[Portal:DOCK | DOCK]] is the implementation of molecular docking and virtual screening that we develop and use at [[UCSF]]. | ||
[[Category:Docktionary]] | [[Category:Docktionary]] | ||
[[Category:Jargon]] | [[Category:Jargon]] | ||
[[Category:Articles to be expanded]] | [[Category:Articles to be expanded]] | ||
Revision as of 21:49, 29 November 2007
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Molecular docking is the process of posing and scoring small molecules in the binding sites of macromolecules, usually proteins. In low throughput, it can be used for understanding a structure activity relationship series. In high throughput, also called virtual screening, it can be used for ranking a database of small, often drug-like molecules from best to worst according to some scoring scheme. Top scoring compounds are inspected for purchase or, in the case of a virtual library, synthesis.
DOCK is the implementation of molecular docking and virtual screening that we develop and use at UCSF.