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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.

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.