Virtual screening utilities and their analyses
Last updated:01/29/2024
M. Mezei and M.M. Zhou, Source Code for Biology and Medicine, 5 2 (2010). DOI:10.1186/1751-0473-5-2 (open access)
Click here for a copy

Features added after the publication of the paper
Full support for Autodock Vina	Full support for eHiTS	Post-processing support for GOLD
Post-processing support for DOCK	Post post-processing with Compligset	Full support for PLANTS
Full support for Glide	Additional analyses of the ligand binding modes (similarity, density map)

Downloading Information	Fullscreen documentation	Dockres documentation
Commercial licence	Compligset documentation	Download distribution

• The script set Fullscreen contains utilities that can be used to perform virtual screening of a large number of ligand on many CPUs in parallel (one ligand runs on each processor). Docking can be run with Autodock-4 or Autodock-Vina or eHiTS or PLANTS or Glide.
• Dockres reads the log files of the docking runs, extracts the poses; sorts and filters them by a number of criteria. PDB file of the target with selected poses can also be generated. Top scoring poses are analyzed for various contact types and ligand conformations. Dockres can also analyze results from screening with GOLD, DOCK, or Glide.

• Compligset reads the files generated by Dockres from several different runs and compares them in a variety of ways (concensus, difference, etc.)

List of other programs

Back to the Mezei Lab home page