Biomolecular Simulations In Structure Based Drug Discovery

Author : Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Publisher : John Wiley & Sons
Page : 420 pages
File Size : 53,5 Mb
Release : 2019-01-04
Category : Medical
ISBN : 9783527806850

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Biomolecular Simulations in Structure-Based Drug Discovery by Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold Pdf

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.

Author : Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Publisher : Wiley-VCH
Page : 420 pages
File Size : 44,8 Mb
Release : 2019-01-28
Category : Medical
ISBN : 3527806865

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Biomolecular Simulations in Structure-Based Drug Discovery by Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold Pdf

Author : Roderick E Hubbard
Publisher : Royal Society of Chemistry
Page : 278 pages
File Size : 49,8 Mb
Release : 2007-10-31
Category : Medical
ISBN : 9781847552549

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Structure-Based Drug Discovery by Roderick E Hubbard Pdf

Structure-based drug discovery is a collection of methods that exploits the ability to determine and analyse the three dimensional structure of biological molecules. These methods have been adopted and enhanced to improve the speed and quality of discovery of new drug candidates. After an introductory overview of the principles and application of structure-based methods in drug discovery, this book then describes the essential features of the various methods. Chapters on X-ray crystallography, NMR spectroscopy, and computational chemistry and molecular modelling describe how these particular techniques have been enhanced to support rational drug discovery, with discussions on developments such as high throughput structure determination, probing protein-ligand interactions by NMR spectroscopy, virtual screening and fragment-based drug discovery. The concluding chapters complement the overview of methods by presenting case histories to demonstrate the major impact that structure-based methods have had on discovering drug molecules. Written by international experts from industry and academia, this comprehensive introduction to the methods and practice of structure-based drug discovery not only illustrates leading-edge science but also provides the scientific background for the non-expert reader. The book provides a balanced appraisal of what structure-based methods can and cannot contribute to drug discovery. It will appeal to industrial and academic researchers in pharmaceutical sciences, medicinal chemistry and chemical biology, as well as providing an insight into the field for recent graduates in the biomolecular sciences.

Author : Rebecca Wade,Outi Salo-Ahen
Publisher : MDPI
Page : 220 pages
File Size : 50,9 Mb
Release : 2019-03-26
Category : Science
ISBN : 9783038976141

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Molecular Modeling in Drug Design by Rebecca Wade,Outi Salo-Ahen Pdf

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

Author : K Anand Solomon
Publisher : MJP Publisher
Page : 242 pages
File Size : 49,7 Mb
Release : 2019-06-05
Category : Science
ISBN : 8210379456XXX

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Molecular Modelling and Drug Design by K Anand Solomon Pdf

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Author : Javier Luque,Xavier Barril
Publisher : Royal Society of Chemistry
Page : 443 pages
File Size : 42,5 Mb
Release : 2012
Category : Medical
ISBN : 9781849733533

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Physico-chemical and Computational Approaches to Drug Discovery by Javier Luque,Xavier Barril Pdf

This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.

Author : Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Publisher : John Wiley & Sons
Page : 368 pages
File Size : 49,5 Mb
Release : 2019-04-29
Category : Medical
ISBN : 9783527342655

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Biomolecular Simulations in Structure-Based Drug Discovery by Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold Pdf

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.

Author : Pandi Veerapandian
Publisher : Routledge
Page : 665 pages
File Size : 40,6 Mb
Release : 2018-03-29
Category : Medical
ISBN : 9781351413060

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Structure-Based Drug Design by Pandi Veerapandian Pdf

Introducing the most recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, this unique, interdisciplinary reference explains the application of three-dimensional structural information in the design of pharmaceutical drugs. Furnishing authoritative analyses by world-renowned experts, Structure-Based Drug Design discusses protein structure-based design in optimizing HIV protease inhibitors and details the biochemical, genetic, and clinical data on HIV-1 reverse transcriptase presents recent results on the high-resolution three-dimensional structure of the catalytic core domain of HIV-1 integrase as a foundation for divergent combination therapy focuses on structure-based design strategies for uncovering receptor antagonists to treat inflammatory diseases demonstrates a systematic approach to the design of inhibitory compounds in cancer treatment reviews current knowledge on the Interleukin-1 (IL-1) system and progress in the development of IL-1 modulators describes the influence of structure-based methods in designing capsid-binding inhibitors for relief of the common cold and much more!

Author : Mithun Rudrapal,Chukwuebuka Egbuna
Publisher : Elsevier
Page : 324 pages
File Size : 50,8 Mb
Release : 2022-05-26
Category : Science
ISBN : 9780323914338

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Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches by Mithun Rudrapal,Chukwuebuka Egbuna Pdf

Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing

Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
Publisher : Frontiers Media SA
Page : 415 pages
File Size : 41,9 Mb
Release : 2019-02-05
Category : Electronic
ISBN : 9782889457441

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Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design by Adriano D. Andricopulo,Leonardo L. G. Ferreira Pdf

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

Author : Outi Salo-Ahen,Rebecca Wade
Publisher : Unknown
Page : 128 pages
File Size : 53,7 Mb
Release : 2019
Category : Electronic
ISBN : 3038976156

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Molecular Modeling in Drug Design by Outi Salo-Ahen,Rebecca Wade Pdf

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug-receptor interactions, the modeling of drug-receptor solvation, hydrogen bonding and polarization, and drug design against protein-protein interfaces and membrane protein receptors.

Author : Robert M. Stroud,Janet Finer-Moore
Publisher : Royal Society of Chemistry
Page : 171 pages
File Size : 50,7 Mb
Release : 2008
Category : Medical
ISBN : 9780854043651

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Computational and Structural Approaches to Drug Discovery by Robert M. Stroud,Janet Finer-Moore Pdf

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Page : 362 pages
File Size : 49,6 Mb
Release : 2015-12-14
Category : Science
ISBN : 9781608058648

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Frontiers in Computational Chemistry: Volume 1 by Zaheer Ul-Haq,Jeffry D. Madura Pdf

Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data

Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 54,6 Mb
Release : 2021-02-17
Category : Medical
ISBN : 9780128223130

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Molecular Docking for Computer-Aided Drug Design by Mohane S. Coumar Pdf

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Author : Oren M. Becker,Martin Karplus
Publisher : Springer Science & Business Media
Page : 203 pages
File Size : 43,5 Mb
Release : 2006-06-26
Category : Science
ISBN : 9781402035876

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Guide to Biomolecular Simulations by Oren M. Becker,Martin Karplus Pdf

Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures. The widespread application of molecular dynamics and related methodologies suggests that it would be useful to have available an introductory self-contained course by which students with a relatively limited background in chemistry, biology and computer literacy, can learn the fundamentals of the field. This Guide to Biomolecular Simulations tries to fill this need. The Guide consists of six chapters which provide the fundamentals of the field and six chapters which introduce the reader to more specialized but important applications of the methodology.