List of protein-ligand docking software

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The number of notable protein-ligand docking programs currently available is high and has been steadily increasing over the last decades. The following list presents an overview of the most common notable programs, listed alphabetically, with indication of the corresponding year of publication, involved organisation or institution, short description, availability of a webservice and the license. This table is comprehensive but not complete.


Program Year Published Organisation Description Webservice License
AutoDock 1990 The Scripps Research Institute Automated docking of ligand to macromolecule by Lamarckian Genetic Algorithm and Empirical Free Energy Scoring Function No Open source (GNU GPL)
DOCK 1988 University of California-San Francisco Based on Geometric Matching Algorithm No Freeware for academic use
FlexAID 2015 University of Sherbrooke Target side-chain flexibility and soft scoring function, based on surface complementarity No Open source (Apache License)
LeDock 2016 Lephar Program for fast and accurate flexible docking of small molecules into a protein No Freeware for academic use
Glide[1] 2004 Schrödinger, Inc. Glide is a ligand docking program for predicting protein-ligand binding modes and ranking ligands via high-throughput virtual screening. Glide utilizes two different scoring functions, SP and XP GlideScore, to rank-order compounds. Three modes of sampling ligand conformational and positional degrees of freedom are available to determine the optimal ligand orientation relative to a rigid protein receptor geometry No commercial
Molecular Operating Environment (MOE) 2008 Chemical Computing Group Docking application within MOE; choice of placement methods (including alpha sphere methods) and scoring functions (including London dG) No Commercial
rDock 1998 (commercial)
2006 (academic)[2]
2012 (open source)[3]
Vernalis R&D (commercial)
University of York (academic)
University of Barcelona (open source)
HTVS of small molecules against proteins and nucleic acids, binding mode prediction No Open source (GNU LGPL) (formerly commercial, academic)
SEED 1999 University of Zurich Automated docking of fragments with evaluation of free energy of binding including electrostatic solvation effects in the continuum dielectric approximation (generalized Born) No Open source (GNU GPL)

References

  1. ^ Kirkpatrick P (April 2004). "Gliding to success". Nature Reviews Drug Discovery. 3 (4): 299. doi:10.1038/nrd1364.
  2. ^ "rDock". www.ysbl.york.ac.uk. Retrieved 2020-02-12.
  3. ^ "About | rDock". Retrieved 2020-02-12.

External links