Automated docking of flexible ligands: Applications of AutoDock

David S. Goodsell, Garrett M. Morris, Arthur J. Olson

Research output: Contribution to journalArticlepeer-review

1341 Scopus citations


AutoDock is a suite of C programs used to predict the bound conformations of a small, flexible ligand to a macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation. This paper reviews recent applications of the technique and describes the enhancements included in the current release.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalJournal of Molecular Recognition
Issue number1
StatePublished - 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Structural Biology
  • Molecular Biology


  • Automated docking
  • Drug design
  • Ligand
  • Receptor
  • Simulated annealing


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