Wikiomics:Docking toolbox

From OpenWetWare
Revision as of 05:40, 18 January 2008 by Darek Kedra (talk | contribs) (Links fix, ligand DBs)
Jump to navigationJump to search

Following programs are used for docking small molecules into protein pockets/active sites:


  • FlexX (both stand alone and Sybyl/MOE module) Sybyl docking tutorial: [1] $$$
  • GOLD $$$
  • ICM (docking)$$$
  • GLIDE $$$

Free/Semi Free??

!! needs verification as of Nov 2006!!

  • AutoDock
  • DOCK from UCSF . Rigid and Flexible Ligand Docking.

Ligands databases

  • Ligand.Info Small-Molecule Meta-Database
  • ZINC a free database of commercially-available compounds for virtual screening


  • Sperandio O, Miteva MA, Delfaud F, Villoutreix Receptor-based computational screening of compound databases: the main docking-scoring engines.Curr Protein Pept Sci. 2006 Oct;7(5):369-93.
  • Muegge, M Rarey - mall molecule docking and scoring Reviews in Computational Chemistry, Dec 2001 [2]
  • very good review by Aatu Kaapro Janne Ojanen from 2002: [3]
  • UCSF docking wiki