Molecular docking is the process of posing, scoring and ranking small molecules in the binding sites of proteins to prioritize compounds for aquisition. Typically, a large database of small molecules such as ZINC is screened using a docking program such as DOCK. The top scoring compounds are reviewed in a hit picking party and then purchased and tested experimentally. There are many molecular docking programs to choose from (see below). DOCK 3 is the implementation of molecular docking and virtual screening that we develop and use at UCSF and University of Toronto.

Docking Programs (Incomplete)

• DOCK 3 - latest version is DOCK 3.7
• DOCK 6 - latest version is DOCK 6.6
• DOCK 4
• Glide
• Surflex Dock
• FlexX
• GOLD
• ICM
• FRED
• MOE
• AutoDock

If we have forgotten your program, please add yourself here.

The difference between the Docking category and the Category:DOCK category is that DOCK is specific to our software, whereas Docking (this page) includes all docking programs and the approach in general.