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Molecular Docking Methodologies

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Biomolecular Simulations

Part of the book series: Methods in Molecular Biology ((MIMB,volume 924))

Abstract

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.

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Authors and Affiliations

  1. Heptares Therapeutics Ltd, Hertfordshire, UK

    Andrea Bortolato & Jonathan S. Mason

  2. Dipartimento di Scienze Farmaceutiche, Universita di Padova, Padova, Italy

    Marco Fanton & Stefano Moro

  3. Lundbeck A/S, Copenhagen, Denmark

    Jonathan S. Mason

Authors
  1. Andrea Bortolato
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  2. Marco Fanton
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  3. Jonathan S. Mason
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  4. Stefano Moro
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Corresponding author

Correspondence to Stefano Moro .

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Editors and Affiliations

  1. DSIMB, UMR-S 665, INSERM, rue Alexandre Cabanel 6, Paris, 75015, France

    Luca Monticelli

  2. , Department of Applied Physics, Aalto University, Otakaari, AALTO, FI-00076, Finland

    Emppu Salonen

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Bortolato, A., Fanton, M., Mason, J.S., Moro, S. (2013). Molecular Docking Methodologies. In: Monticelli, L., Salonen, E. (eds) Biomolecular Simulations. Methods in Molecular Biology, vol 924. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-017-5_13

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  • DOI: https://doi.org/10.1007/978-1-62703-017-5_13

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