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Buschmann, Helmut

Biomolecular Simulations in Structure-Based Drug Discovery

Buschmann, Helmut - Biomolecular Simulations in Structure-Based Drug Discovery, ebook

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ISBN: 9783527806843
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A timely and topical survey of modern simulation tools and their applications in real-life drug discovery, allowing for better and quicker results in structure-based drug design.
The first part of this practical guide for industry professionals describes common tools used in the biomolecular simulation of drugs and their targets. A critical analysis of the accuracy of the predictions, the integration of modeling with other experimental data combined with numerous case studies from different therapeutic fields enable users to quickly adopt these new methods for their current projects. The second part then shows how these tools can be applied to drug discovery and development projects. Modeling experts from the pharmaceutical industry and from leading academic institutions present real-life examples for important target classes such as GPCRs, kinases and amyloids as well as for common challenges in structure-based drug discovery.
With its inclusion of novel methods and strategies for the modeling of drug-target interactions in the framework of real-life drug discovery and development, this application-oriented reference is tailor-made for medicinal chemists and those working in the pharmaceutical industry.

Keywords:

Guide to Biomolecular Simulations in Structure-based Drug Discovery; Resource to Biomolecular Simulations in Structure-based Drug Discovery; Text on Biomolecular Simulations in Structure-based Drug Discovery; understanding Biomolecular Simulations in Structure-based Drug Discovery; power of biomolecular simulations; protein binding in molecular dynamics; approached to protein binding; allostery; using allostery to design new drugs; approach to designing new drugs; applications of biomolecular simulations; GPCR; GPCR ligand design; ligand target binding with enhanced sampling simulations; FDA approval of new drugs; computational chemistry and new drugs; target Cdc34 in cancer

, Bioinformatics & Computational Biology, Chemical Informatics, Bioinformatics & Computational Biology, Chemical Informatics
Editor
 
 
 
 
Publisher
John Wiley and Sons, Inc.
Publication year
2018
Language
en
Edition
1
Series
Methods and Principles in Medicinal Chemistry
Page amount
420 pages
Category
Medicine, Health Care, Mode
Format
Ebook
eISBN (PDF)
9783527806843
Printed ISBN
9783527342655

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