Molecular docking: Difference between revisions

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{{Wiktionary}}
{{Wiktionary}}
[[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, scoring and ranking small molecules in the binding sites of proteins. Typically, a large database of molecules is screened and ranked using a [[scoring function]], the top scoring compounds are reviewed in a [[hit picking party]] and then [[purchased]] and [[tested experimentally]].


[[Portal:DOCK | DOCK]] is the implementation of molecular docking and virtual screening that we develop and use at [[UCSF]].
There are many good [[molecular docking programs]].  [[Portal:DOCK | DOCK]] is the implementation of molecular docking and virtual screening that we develop and use at [[UCSF]].


[[Category:Docktionary]]
[[Category:Dictionary]]
[[Category:Jargon]]
[[Category:Articles to be expanded]]

Revision as of 06:27, 23 November 2011

Docking.jpg

Molecular docking is the process of posing, scoring and ranking small molecules in the binding sites of proteins. Typically, a large database of molecules is screened and ranked using a scoring function, the top scoring compounds are reviewed in a hit picking party and then purchased and tested experimentally.

There are many good molecular docking programs. DOCK is the implementation of molecular docking and virtual screening that we develop and use at UCSF.