Molecular Docking Methodologies

  • Andrea Bortolato
  • Marco Fanton
  • Jonathan S. Mason
  • Stefano MoroEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 924)


Molecular docking represents an important technology for structure-based drug design. Docking is a computational technique aimed at the prediction of the most favorable ligand–target spatial configuration and an estimate of the corresponding complex free energy, although as stated at the beginning accurate scoring methods remain still elusive. In this chapter, the state of art of molecular docking methodologies and their applications in drug discovery is summarized.

Key words

Molecular docking Scoring functions Structure-based drug design 


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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Andrea Bortolato
    • 1
  • Marco Fanton
    • 2
  • Jonathan S. Mason
    • 1
    • 3
  • Stefano Moro
    • 2
    Email author
  1. 1.Heptares Therapeutics LtdHertfordshireUK
  2. 2.Dipartimento di Scienze FarmaceuticheUniversita di PadovaPadovaItaly
  3. 3.Lundbeck A/SCopenhagenDenmark

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