Category:Docking

We use Molecular docking to screen large libraries of commercially available molecules to prioritize them for purchase or synthesis.

In our lab, a large database of small molecules such as ZINC is screened using a docking program such as DOCK. Many other libraries and docking programs are available (below). The top-scoring compounds are reviewed in a hit picking party and then purchased and tested experimentally. Our current version of DOCK is DOCK 3.8. There is a second, independent version of DOCK DOCK 6.9.

Docking Programs

There are many docking programs. All of them have been successfully used for ligand discovery. The first three are from UCSF.

• DOCK 3 - latest version is DOCK 3.8 - this is the version our group uses routinely.
• DOCK 6 - latest version is DOCK 6.9
• DOCK 4
• Glide
• Surflex Dock
• FlexX
• GOLD
• ICM
• FRED
• MOE
• AutoDock

If we have forgotten your program, please add it 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.