Biomolecular Simulations in Structure-Based Drug Discovery (Methods and Principles in Medicinal Chemistry)

Francesco L. Gervasio; Vojtech Spiwok; Raimund Mannhold

ISBN 10: 3527342656 / ISBN 13: 9783527342655

Published by Wiley-VCH, 2019

About this Item

Oversized hardcover, xv + 352 pages, NOT ex-library. Shipping weight over 1kg. Great interior, clean and bright throughout with unmarked text, free of inscriptions and stamps, firmly bound. An external 'mängelexemplar' stamp on the upper outer page edges. Torn & glued tips of the lower outer corners of the boards. Issued without a dust jacket. -- A guide to modern computational tools used to design and refine drug candidates, it focuses on how molecular simulations can complement or even replace traditional laboratory assays to produce faster, more accurate results in drug design. Core Themes and Structure: The book is organized into three distinct parts that transition from theoretical foundations to practical real-world use: Part I: Principles: Introduces the fundamental tools used in biomolecular simulation, describing common methodologies for modeling drugs and their targets while analyzing the accuracy of these predictions. Part II: Advanced Algorithms: Explores specialized techniques like enhanced sampling, which helps researchers observe rare molecular events, and Markov State Models to understand the long-term dynamics of protein-ligand binding. Part III: Applications and Success Stories: Presents case studies where these computational methods were successfully applied in real-life drug discovery projects. Key Scientific Focus: - Dynamics over Rigidity [moving beyond viewing proteins as static structures, the text emphasizes protein flexibility and how understanding its movement is crucial for designing potent compounds against dynamic drug targets like RAS proteins]; - Integration with Data [a major focus is on how to integrate computational modeling with other experimental data, such as X-ray and NMR findings, to refine molecular structures]; - Accuracy of Force Fields [the authors provide a detailed discussion on the strengths and limitations of molecular mechanics (MM) force fields, which are the mathematical models used to calculate the energy of molecular systems. The work is specifically written for medicinal chemists, structural biologists, and pharmaceutical industry professionals. It is designed to be accessible to students and newcomers while providing the in-depth methodological detail required by experienced researchers.

Seller Inventory # 012515

Bibliographic Details

• Title: Biomolecular Simulations in Structure-Based Drug Discovery (Methods and Principles in Medicinal Chemistry)
• Publisher: Wiley-VCH
• Publication Date: 2019
• Language: English
• ISBN 10: 3527342656
• ISBN 13: 9783527342655
• Binding: Hardcover
• Edition: 1st Edition
• Condition: Good

About this title

Synopsis

A guide to applying the power of modern simulation tools to better drug design

Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data.

Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that:

-Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists
-Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development
-Offers numerous illustrative case studies from a wide-range of therapeutic fields
-Presents an application-oriented reference that is ideal for those working in the various fields

Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.

About the Author

Francesco Luigi Gervasio holds a chair in Biomolecular Modelling and is professor of Chemistry and professor of Structural and Molecular Biology at University College London (UK).

Vojtech Spiwok is a researcher of University of Chemistry and Technology, Prague (Czech Republic). He has authored numerous scientific publications on biomolecular simulations with a special emphasis on development and application of enhanced sampling techniques.