Molecular docking

From DISI

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.