In Silico Drug Discovery and Design : Theory, Methods, Challenges, and Applic...

Description: In Silico Drug Discovery and Design : Theory, Methods, Challenges, and Applications, Hardcover by Cavasotto, Claudio N. (EDT), ISBN 148221783X, ISBN-13 9781482217834, Brand New, Free shipping in the US Contributed by pharmaceutical and other scientists from Europe, the US, and Argentina, the 18 chapters in this volume outline the theory, methods, challenges, and applications of in silico methods for drug discovery and design, discussing the theoretical framework and algorithms of computer-aided drug discovery and design, the range of validity, the strengths and limitations of each methodology, and applications to real-world drug discovery problems. They address the core methodology used in computational drug discovery and selected applications, including the physical basis of ligand binding, the force field representation of biomolecular systems, and the concepts of chemical library representation and design, fragment libraries, drug-likeness, and filtering, as well as major in silico methods, such as ligand-based chemical library screening, pharmacophore modeling and screening, and ligand-protein docking. They describe the theoretical framework of homology or comparative modeling, its steps, and the use of models in structure-based drug discovery; implicit solvent methods for studying macromolecular interaction; advanced techniques like druggability prediction, postprocessing hits from structure-based virtual screening, free-energy calculations, molecular mechanics/course-grain approaches for structural prediction, and small molecular fragments in virtual screening; and key challenges, including the role of water molecules and hydration properties in modeling ligand-protein interaction, accounting for protein flexibility in structure-based drug discovery, targeting protein-protein interaction sites as pharmaceutical targets, and how drug-binding kinetics could impact drug discovery. Basic knowledge of physical principles and molecular modeling is assumed. Annotation ©2015 Ringgold, Inc., Portland, OR ()

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