1. Molecular Docking Methodologies
- Author
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Marco Fanton, Andrea Bortolato, Jonathan S. Mason, and Stefano Moro
- Subjects
Lead Finder ,Protein structure ,Protein–ligand docking ,Scoring functions ,Computer science ,Drug discovery ,Docking (molecular) ,Ligand ,Molecular docking ,Structure-based drug design ,Biochemical engineering ,Molecular Docking Simulation - 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.
- Published
- 2012
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