In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications

CAVASOTTO, CLAUDIO N.

CRC Press - Taylor & Francis Group

Año: 2015 p. 558

978-1-4822-1783-4

Listado de capítulos: Physical basis of ligand binding; Force-field representation of biomolecular systems; Molecules, chemical space, library design, drug likeness; Ligand-based drug discovery and design; Pharmacophore modelling and screening; Assessing druggable binding sites; Protein-ligand docking: From basic principles to advanced applications; Protein-ligand docking: virtual screening and applications to drug discovery; Homology modelling in structure-based drug discovery; Implicit solvation methods in studying ligand-protein interaction; Fragment-based methods in drug design; Post-processing hits from structure-based virtuals creening; Free energy calculations in ligand-protein binding; Molecula rMechanics/Coarse-grain approaches to study ligand-protein interaction; Quantum mechanical-based methods in drug discovery; Role of water molecules and hydration properties in modelling ligand-protein interaction and drug design; Target flexibility in structure-based drug design; In silico approaches assisting the rational design of low molecular weight protein-protein interaction modulators; Incorporating binding kinetics in drug design