Physico-Chemical and Computational Approaches to Drug Discovery

Physico-Chemical and Computational Approaches to Drug Discovery

Author: Javier Luque

Publisher: Royal Society of Chemistry

ISBN: 9781849735377

Category: Science

Page: 384

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Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design.
Physico-Chemical and Computational Approaches to Drug Discovery
Language: en
Pages: 384
Authors: Javier Luque, Xavier Barril
Categories: Science
Type: BOOK - Published: 2012-03-31 - Publisher: Royal Society of Chemistry

Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role
Computational Approaches to Nuclear Receptors
Language: en
Pages: 300
Authors: Pietro Cozzini, Glen E Kellogg
Categories: Medical
Type: BOOK - Published: 2012-11-30 - Publisher: Royal Society of Chemistry

Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990's when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several 'omics' projects (genomics, pharmcogenomics and proteomics) have opened up great
Drug Design Strategies
Language: en
Pages: 498
Authors: David J. Livingstone, Andrew M. Davis
Categories: Medical
Type: BOOK - Published: 2011-11 - Publisher: Royal Society of Chemistry

Shows how different parts of the drug discovery process have developed, with particular emphasis on quantitative aspects and possible future progress.
Rational Drug Design
Language: en
Pages: 465
Authors: Thomas Mavromoustakos, Tahsin F. Kellici
Categories: Medical
Type: BOOK - Published: 2018-07-24 - Publisher: Humana

This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers
Synthetic Methods in Drug Discovery
Language: en
Pages: 474
Authors: David C. Blakemore, Paul M. Doyle, Yvette M. Fobian
Categories: Medical
Type: BOOK - Published: 2016-05-30 - Publisher: Royal Society of Chemistry

The number of available synthetic methods can be overwhelming. In order to create novel motifs and templates which confer new and potentially valuable drug-like properties, it is important to know which synthetic methodologies will give the best results. Similarly, which methodologies are used to progress potential drug candidates from leads