Structure Based Drug Discovery
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Biomolecular Simulations In Structure Based Drug Discovery
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Author : Francesco L. Gervasio
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-29
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-29 with Medical categories.
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.
Structure Based Drug Discovery
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Author : Roderick E Hubbard
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Structure Based Drug Discovery written by Roderick E Hubbard and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Medical categories.
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.
Structure Based Drug Discovery
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Author : Harren Jhoti
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-24
Structure Based Drug Discovery written by Harren Jhoti and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-24 with Science categories.
Structure-based drug discovery methods have been transformed in the last 5-10 years and are now having a major impact on the discovery of new drugs. Some of the most exciting developments in the field, such as Fragment-based methods, are described in this book. The book describes the latest developments in technologies that can be used to obtain the 3-D structures including the high profile structural genomics approaches being utilised worldwide. The use of 3-D protein structures in new, Fragment-based, approaches to drug discovery are described in some detail. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions. In addition, developments in computational chemistry methodology are covered together with an assessment of practical applications.
Structure Based Drug Design
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Author : P.W. Codding
language : en
Publisher: Boom Koninklijke Uitgevers
Release Date : 1998-08-31
Structure Based Drug Design written by P.W. Codding and has been published by Boom Koninklijke Uitgevers this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-08-31 with Medical categories.
Proceedings of the NATO Advanced Study Institute on Experimental and Computational Approaches to Structure-Based Drug Design, Erice, Sicily, Italy, May 9-19, 1996
Structural Bioinformatics Applications In Preclinical Drug Discovery Process
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Author : C. Gopi Mohan
language : en
Publisher: Springer
Release Date : 2019-01-10
Structural Bioinformatics Applications In Preclinical Drug Discovery Process written by C. Gopi Mohan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-10 with Science categories.
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as forresearchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
Biophysical And Computational Tools In Drug Discovery
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Author : Anil Kumar Saxena
language : en
Publisher: Springer Nature
Release Date : 2021-10-18
Biophysical And Computational Tools In Drug Discovery written by Anil Kumar Saxena and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-18 with Science categories.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
Computational Drug Discovery And Design
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Author : Mohini Gore
language : en
Publisher: Humana
Release Date : 2023-10-19
Computational Drug Discovery And Design written by Mohini Gore and has been published by Humana this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-19 with Medical categories.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.
Molecular Modeling In Drug Design
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Author : Rebecca Wade
language : en
Publisher: MDPI
Release Date : 2019-03-26
Molecular Modeling In Drug Design written by Rebecca Wade and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-26 with Science categories.
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.
Fragment Based Drug Discovery
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Author : Daniel A. Erlanson
language : en
Publisher: John Wiley & Sons
Release Date : 2016-02-23
Fragment Based Drug Discovery written by Daniel A. Erlanson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-02-23 with Medical categories.
From its origins as a niche technique more than 15 years ago, fragment-based approaches have become a major tool for drug and ligand discovery, often yielding results where other methods have failed. Written by the pioneers in the field, this book provides a comprehensive overview of current methods and applications of fragment-based discovery, as well as an outlook on where the field is headed. The first part discusses basic considerations of when to use fragment-based methods, how to select targets, and how to build libraries in the chemical fragment space. The second part describes established, novel and emerging methods for fragment screening, including empirical as well as computational approaches. Special cases of fragment-based screening, e. g. for complex target systems and for covalent inhibitors are also discussed. The third part presents several case studies from recent and on-going drug discovery projects for a variety of target classes, from kinases and phosphatases to targeting protein-protein interaction and epigenetic targets.
Drug Design
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Author : Gerhard Klebe
language : en
Publisher: Springer
Release Date : 2013-07-10
Drug Design written by Gerhard Klebe and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-10 with Medical categories.
Unique work on structure-based drug design, covering multiple aspects of drug discovery and development. Fully colored, many images, computer animations of 3D structures (these only in electronic form). Makes the spatial aspects of interacting molecules clear to the reader, covers multiple applications and methods in drug design. Structures by mode of action, no therapeutic areas. Of high relevance for academia and industrial research. Focus on gene technology in drug design, omics-technologies computational methods experimental techniques of structure determination multiple examples on mode of action of current drugs, ADME-tox properties in drug development, QSAR methods, combinatorial chemistry, biologicals, ribosome, targeting protein-protein interfaces.