Automated docking of flexible ligands: applications of AutoDock

J Mol Recognit. 1996 Jan-Feb;9(1):1-5. doi: 10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6.

Abstract

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.

Publication types

  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Carrier Proteins / chemistry
  • Computer Simulation*
  • Enzymes / metabolism
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / pharmacology
  • Immunoglobulin Fab Fragments / metabolism
  • Ligands*
  • Maltose-Binding Proteins
  • Models, Molecular
  • Molecular Conformation*
  • Protein Binding
  • Receptors, Amino Acid / metabolism
  • Software*

Substances

  • Carrier Proteins
  • Enzymes
  • HIV Protease Inhibitors
  • Immunoglobulin Fab Fragments
  • Ligands
  • Maltose-Binding Proteins
  • Receptors, Amino Acid