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Methods Mol Biol. 2013;924:339-60. doi: 10.1007/978-1-62703-017-5_13.

Molecular docking methodologies.

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1
Heptares Therapeutics Ltd, Hertfordshire, UK.

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.

PMID:
23034755
DOI:
10.1007/978-1-62703-017-5_13
[Indexed for MEDLINE]

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