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Emerging Alternatives In Fragment Based In Silico Design

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Fragment Based Drug Discovery

Fragment Based Drug Discovery Book
Author : Steven Howard,Chris Abell
Publisher : Royal Society of Chemistry
Release : 2015-07-03
ISBN : 1849739080
Language : En, Es, Fr & De

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Book Description :

Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.

In Silico Lead Discovery

In Silico Lead Discovery Book
Author : Maria A. Miteva
Publisher : Bentham Science Publishers
Release : 2011
ISBN : 1608051420
Language : En, Es, Fr & De

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Book Description :

Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf

Fragment based Drug Discovery

Fragment based Drug Discovery Book
Author : Daniel A. Erlanson,Wolfgang Jahnke,Raimund Mannhold,Hugo Kubinyi,Gerd Folkers
Publisher : John Wiley & Sons
Release : 2016-02-23
ISBN : 352733775X
Language : En, Es, Fr & De

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Book Description :

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.

Inhibitors of Molecular Chaperones as Therapeutic Agents

Inhibitors of Molecular Chaperones as Therapeutic Agents Book
Author : Timothy D. Machajewski,Zhenhai Gao,David P. Rotella
Publisher : Royal Society of Chemistry
Release : 2013
ISBN : 1849736669
Language : En, Es, Fr & De

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Book Description :

This book aims to provide a comprehensive examination of the field of molecular chaperone inhibition and its application to pharmaceutical research. With several small molecule inhibitors in oncology clinical development, there is clearly intense interest in the chaperones as a molecular target. Filling a significant gap in the market by providing a detailed comparison of discovery programs across the industry, this text will find broad interest among researchers in the field of molecular chaperone pharmaceutical research, oncology research, and medicinal chemistry. Arranged into three main sections the book covers structure and function, small molecule inhibitors and concludes with a section discussing clinical perspectives. With specific chapters covering the discovery of key molecules such as, BIIB028, STA-9090, Serenex Hsp90 inhibitor, NVP-AUY922 and NVP-HSP990, this comprehensive text will be an essential treatise for researchers working in academia and industry.

In Silico Methods for Drug Design and Discovery

In Silico Methods for Drug Design and Discovery Book
Author : Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko
Publisher : Frontiers Media SA
Release : 2020-10-09
ISBN : 2889660575
Language : En, Es, Fr & De

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Book Description :

Download In Silico Methods for Drug Design and Discovery book written by Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Frontiers in Drug Design and Discovery

Frontiers in Drug Design and Discovery Book
Author : Atta-ur- Rahman,Gary W. Caldwell, M. Iqbal Choudhary,Mark R. Player
Publisher : Bentham Science Publishers
Release : 2010-12-13
ISBN : 160805201X
Language : En, Es, Fr & De

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Book Description :

"Frontiers in Drug Design and Discovery" is an Ebook series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists write contributions on all areas of rational drug design and drug discovery inclu

In Silico Drug Discovery and Design

In Silico Drug Discovery and Design Book
Author : Claudio N. Cavasotto
Publisher : CRC Press
Release : 2015-08-06
ISBN : 1482217856
Language : En, Es, Fr & De

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Book Description :

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Release : 2020-11-05
ISBN : 0128205474
Language : En, Es, Fr & De

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Book Description :

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Glycogen Synthase Kinases Advances in Research and Application 2013 Edition

Glycogen Synthase Kinases   Advances in Research and Application  2013 Edition Book
Author : Anonim
Publisher : ScholarlyEditions
Release : 2013-06-21
ISBN : 1481688200
Language : En, Es, Fr & De

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Book Description :

Glycogen Synthase Kinases—Advances in Research and Application: 2013 Edition is a ScholarlyBrief™ that delivers timely, authoritative, comprehensive, and specialized information about ZZZAdditional Research in a concise format. The editors have built Glycogen Synthase Kinases—Advances in Research and Application: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about ZZZAdditional Research in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Glycogen Synthase Kinases—Advances in Research and Application: 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Fragment based Approaches in Drug Discovery

Fragment based Approaches in Drug Discovery Book
Author : Wolfgang Jahnke,Daniel A. Erlanson
Publisher : John Wiley & Sons
Release : 2006-12-13
ISBN : 3527608605
Language : En, Es, Fr & De

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Book Description :

This first systematic summary of the impact of fragment-based approaches on the drug development process provides essential information that was previously unavailable. Adopting a practice-oriented approach, this represents a book by professionals for professionals, tailor-made for drug developers in the pharma and biotech sector who need to keep up-to-date on the latest technologies and strategies in pharmaceutical ligand design. The book is clearly divided into three sections on ligand design, spectroscopic techniques, and screening and drug discovery, backed by numerous case studies.

Antimicrobials

Antimicrobials Book
Author : Flavia Marinelli,Olga Genilloud
Publisher : Springer Science & Business Media
Release : 2013-10-04
ISBN : 3642399681
Language : En, Es, Fr & De

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Book Description :

Reports on the emergence and prevalence of resistant bacterial infections in hospitals and communities raise concerns that we may soon no longer be able to rely on antibiotics as a way to control infectious diseases. Effective medical care would require the constant introduction of novel antibiotics to keep up in the “arms race” with resistant pathogens. This book closely examines the latest developments in the field of antibacterial research and development. It starts with an overview of the growing prevalence of resistant Gram-positive and Gram-negative pathogens, including their various resistance mechanisms, prevalence, risk factors and therapeutic options. The focus then shifts to a comprehensive description of all major chemical classes with antibacterial properties, their chemistry, mode of action, and the generation of analogs; information that provides the basis for the design of improved molecules to defeat microbial infections and combat the emerging resistances. In closing, recently developed compounds already in clinical use, those in preclinical or first clinical studies, and a number of promising targets to be exploited in the discovery stage are discussed.

The Practice of Medicinal Chemistry

The Practice of Medicinal Chemistry Book
Author : Camille Georges Wermuth,David Aldous,Pierre Raboisson,Didier Rognan
Publisher : Elsevier
Release : 2015-07-01
ISBN : 012417213X
Language : En, Es, Fr & De

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Book Description :

The Practice of Medicinal Chemistry, Fourth Edition provides a practical and comprehensive overview of the daily issues facing pharmaceutical researchers and chemists. In addition to its thorough treatment of basic medicinal chemistry principles, this updated edition has been revised to provide new and expanded coverage of the latest technologies and approaches in drug discovery. With topics like high content screening, scoring, docking, binding free energy calculations, polypharmacology, QSAR, chemical collections and databases, and much more, this book is the go-to reference for all academic and pharmaceutical researchers who need a complete understanding of medicinal chemistry and its application to drug discovery and development. Includes updated and expanded material on systems biology, chemogenomics, computer-aided drug design, and other important recent advances in the field Incorporates extensive color figures, case studies, and practical examples to help users gain a further understanding of key concepts Provides high-quality content in a comprehensive manner, including contributions from international chapter authors to illustrate the global nature of medicinal chemistry and drug development research An image bank is available for instructors at www.textbooks.elsevier.com

Towards Efficient Designing of Safe Nanomaterials

Towards Efficient Designing of Safe Nanomaterials Book
Author : Jerzy Leszczynski,Tomasz Puzyn
Publisher : Royal Society of Chemistry
Release : 2012-09-30
ISBN : 1849735476
Language : En, Es, Fr & De

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Book Description :

The expanding field of nanotechnology is now one of the most promising areas of science. However, because some nanoparticles can have a negative impact on human health and the environment, the design of novel materials must always be accompanied by a comprehensive risk assessment. Until now, the information on the methods available has been fragmented and incomplete. This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques. Topics covered include: benefits versus risks, carbon based nanomaterials, environmental detection and quantitative analysis, chemometric modelling, human exposure assessment, toxicity testing, nano-QSAR, risk assessment strategies, policy and regulatory frameworks.

BioNMR in Drug Research

BioNMR in Drug Research Book
Author : Oliver Zerbe
Publisher : John Wiley & Sons
Release : 2006-03-06
ISBN : 3527605428
Language : En, Es, Fr & De

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Book Description :

The vast progress made in the investigation of biomolecules using NMR has only recently been rewarded with the Nobel Prize for Kurt Wüthrich. Edited by a former coworker of Wüthrich, this book presents the theoretical background on NMR of biomolecules, plus the use of NMR techniques in determining the structures of proteins and nucleic acids. BioNMR spectroscopy offers a universal tool for examining the binding of an active substance to its target protein. Its use thereby benefits the rational development of drugs. This interaction can now be investigated in a hitherto unparalleled precision and displayed in 3D - an important prerequisite for the targeted development of new active substances. The latest methods for characterizing substance-receptor complexes are demonstrated backed by many case studies from pharmaceutical research. Thus it comes as no surprise that a large number of the authors are working for leading pharmaceutical companies. With its successful mixture of basic information and application strategies, coupled with many real-life examples, this is an invaluable guide for both NMR spectroscopists and pharmaceutical researchers.

PlantOmics The Omics of Plant Science

PlantOmics  The Omics of Plant Science Book
Author : Debmalya Barh,Muhammad Sarwar Khan,Eric Davies
Publisher : Springer
Release : 2015-03-18
ISBN : 8132221729
Language : En, Es, Fr & De

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Book Description :

PlantOmics: The Omics of Plant Science provides a comprehensive account of the latest trends and developments of omics technologies or approaches and their applications in plant science. Thirty chapters written by 90 experts from 15 countries are included in this state-of-the-art book. Each chapter describes one topic/omics such as: omics in model plants, spectroscopy for plants, next generation sequencing, functional genomics, cyto-metagenomics, epigenomics, miRNAomics, proteomics, metabolomics, glycomics, lipidomics, secretomics, phenomics, cytomics, physiomics, signalomics, thiolomics, organelle omics, micro morphomics, microbiomics, cryobionomics, nanotechnology, pharmacogenomics, and computational systems biology for plants. It provides up to date information, technologies, and their applications that can be adopted and applied easily for deeper understanding plant biology and therefore will be helpful in developing the strategy for generating cost-effective superior plants for various purposes. In the last chapter, the editors have proposed several new areas in plant omics that may be explored in order to develop an integrated meta-omics strategy to ensure the world and earth’s health and related issues. This book will be a valuable resource to students and researchers in the field of cutting-edge plant omics.

Fragment Based Drug Discovery and X Ray Crystallography

Fragment Based Drug Discovery and X Ray Crystallography Book
Author : Thomas G. Davies,Marko Hyvönen
Publisher : Springer Science & Business Media
Release : 2012-01-24
ISBN : 3642275400
Language : En, Es, Fr & De

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Book Description :

Introduction to Fragment-Based Drug Discovery, by Daniel A. Erlanson Fragment Screening Using X-Ray Crystallography, by Thomas G. Davies and Ian J. Tickle Hsp90 Inhibitors and Drugs from Fragment and Virtual Screening, by Stephen Roughley, Lisa Wright, Paul Brough, Andrew Massey and Roderick E. Hubbard Combining NMR and X-ray Crystallography in Fragment-Based Drug Discovery: Discovery of Highly Potent and Selective BACE-1 Inhibitors, by Daniel F. Wyss, Yu-Sen Wang, Hugh L. Eaton, Corey Strickland, Johannes H. Voigt, Zhaoning Zhu and Andrew W. Stamford Combining Biophysical Screening and X-Ray Crystallography for Fragment-Based Drug Discovery, by Michael Hennig, Armin Ruf and Walter Huber Targeting Protein–Protein Interactions and Fragment-Based Drug Discovery, by Eugene Valkov, Tim Sharpe, May Marsh, Sandra Greive and Marko Hyvönen Fragment Screening and HIV Therapeutics, by Joseph D. Bauman, Disha Patel and Eddy Arnold Fragment-Based Approaches and Computer-Aided Drug Discovery, by Didier Rognan

Encyclopedia of Bioinformatics and Computational Biology

Encyclopedia of Bioinformatics and Computational Biology Book
Author : Anonim
Publisher : Elsevier
Release : 2018-08-21
ISBN : 0128114320
Language : En, Es, Fr & De

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Book Description :

Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

Chemoinformatics Approaches to Structure and Ligand Based Drug Design

Chemoinformatics Approaches to Structure  and Ligand Based Drug Design Book
Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
Publisher : Frontiers Media SA
Release : 2019-02-05
ISBN : 2889457443
Language : En, Es, Fr & De

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Book Description :

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.

G Protein Coupled Receptors Modeling and Simulation

G Protein Coupled Receptors   Modeling and Simulation Book
Author : Marta Filizola
Publisher : Springer Science & Business Media
Release : 2013-10-25
ISBN : 9400774230
Language : En, Es, Fr & De

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Book Description :

G protein-coupled receptors (GPCRs) are heptahelical transmembrane receptors that convert extra-cellular stimuli into intra-cellular signaling, and ultimately into biological responses. Since GPCRs are natural targets for approximately 40% of all modern medicines, it is not surprising that they have been the subject of intense research. Notwithstanding the amount of data generated over the years, discovering ligands of these receptors with optimal therapeutic properties is not straightforward and has certainly been hampered for years by the lack of high-resolution structural information about these receptors. Luckily, there has been a steady increase of high-resolution crystal structures of these receptors since 2007, and this information, integrated with dynamic inferences from computational and experimental methods, holds great potential for the discovery of new, improved drugs. This book, which provides, for the first time, state-of-the-art views on modeling and simulation of GPCRs, is divided into 4 parts. In the first part, the impact of currently available GPCR crystal structures on structural modeling is discussed extensively as are critical insights from simulations in the second part of the book. The third part reports recent progress in rational ligand discovery and mathematical modeling, whereas the fourth part provides an overview of bioinformatics tools and resources that are available for GPCRs.

Targeted Cancer Treatment in Silico

Targeted Cancer Treatment in Silico Book
Author : Natalia L. Komarova,Dominik Wodarz
Publisher : Springer Science & Business Media
Release : 2013-11-19
ISBN : 1461483018
Language : En, Es, Fr & De

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Book Description :

Countless medical researchers over the past century have been occupied by the search for a cure of cancer. So far, they have developed and implemented a wide range of treatment techniques, including surgery, chemo- and radiotherapy, antiangiogenic drugs, small molecule inhibitors, and oncolytic viruses. However, patterns of these treatments' effectiveness remain largely unclear, and a better understanding of how cancer therapies work has become a key research goal. Cancer Treatment in Silico provides the first in-depth study of approaching this understanding by modeling cancer treatments, both mathematically and through computer simulations. The main goal of this book is to help expose students and researchers to in silico methods of studying cancer. It is intended for both the applied mathematics and experimental oncology communities, as mathematical models are playing an increasingly important role to supplement laboratory biology in the fight against cancer. Written at a level that generally requires little technical background, the work will be a valuable resource for scientists and students alike.