title: Molecular docking methodologies.
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.
authors.affiliation: Heptares Therapeutics Ltd, Hertfordshire, UK.
authors.forename: Andrea
authors.initials: A
authors.lastname: Bortolato
authors.forename: Marco
authors.initials: M
authors.lastname: Fanton
authors.forename: Jonathan S
authors.initials: JS
authors.lastname: Mason
authors.forename: Stefano
authors.initials: S
authors.lastname: Moro
mesh_terms: D018360:Crystallography, X-Ray; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D011487:Protein Conformation; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry / Q000378:metabolism; D017386:Sequence Homology, Amino Acid; D013816:Thermodynamics; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled