Molecular docking: Difference between revisions
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Molecular docking is the process of posing and scoring small molecules in the binding sites of macromolecules, usually proteins, | [[Image:Docking.jpg|left|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. | ||
[[DOCK]] is the implementation of molecular docking and virtual screening that we develop and use at [[UCSF]]. |
Revision as of 18:58, 21 September 2006
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.