› › Chemogenomics Knowledge Based Approaches To Drug Discovery

Chemogenomics: Knowledge-based Approaches To Drug Discovery

Author : Edgar Jacoby

Publisher : World Scientific

Page : 220 pages

File Size : 14,99 MB

Release : 2006-05-11

Category : Medical

ISBN : 1783260092

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Book Description

In the post-genomic era, one of the key challenges for drug discovery is making optimal use of the comprehensive genomic data available after the elucidation of the human genome and others in order to identify effective new medicines. Addressing this challenge, chemogenomics aims to identify systematically all ligands and modulators for all the gene products expressed and allows the accelerated exploration of their biological function. The subject brings together diverse disciplines including chemistry, genetics, chemo- and bioinformatics, structural biology, and biological screening in phenotypic and target-based assays.This book uniquely integrates reviews of the latest cutting-edge research by leaders in the various disciplines, providing a general, knowledge-centric overview of the different chemical, biological and informatics components. Unlike existing publications, the book focuses on how these disciplines interact efficiently for the rapid discovery of new targets and their effector molecules simultaneously. Examples of chemogenomics approaches pursued in academia as well as in biotech and pharmaceutical companies are also provided.



Structural Biology in Drug Discovery

Author : Jean-Paul Renaud

Publisher : John Wiley & Sons

Page : 1437 pages

File Size : 46,41 MB

Release : 2020-01-09

Category : Medical

ISBN : 1118900502

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Book Description

With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins



Chemogenomics in Drug Discovery

Author : Hugo Kubinyi

Publisher : John Wiley & Sons

Page : 487 pages

File Size : 14,30 MB

Release : 2006-03-06

Category : Science

ISBN : 3527604022

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Book Description

Chemogenomics brings together the most powerful concepts in modern chemistry and biology, linking combinatorial chemistry with genomics and proteomics. This first reference devoted to the topic covers all stages of the early drug discovery process, from target selection to compound library and lead design. With the combined expertise of 20 research groups from academia and leading pharmaceutical companies, this is a must-have for every drug developer and medicinal chemist applying the powerful methods of chemogenomics to speed up the drug discovery process.



Chemoinformatics for Drug Discovery

Author : Jürgen Bajorath

Publisher : John Wiley & Sons

Page : 483 pages

File Size : 36,89 MB

Release : 2013-09-25

Category : Science

ISBN : 1118743091

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Book Description

Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.



Computational Drug Design

Author : D. C. Young

Publisher : John Wiley & Sons

Page : 344 pages

File Size : 44,50 MB

Release : 2009-01-28

Category : Science

ISBN : 9780470451847

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Book Description

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.



Ligand Design for G Protein-coupled Receptors

Author : Didier Rognan

Publisher : John Wiley & Sons

Page : 284 pages

File Size : 45,10 MB

Release : 2006-08-21

Category : Science

ISBN : 3527608265

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Book Description

G protein-coupled receptors (GPCRs) are one of the most important target classes in pharmacology and are the target of many blockbuster drugs. Yet only with the recent elucidation of the rhodopsin structure have these receptors become amenable to a rational drug design. Based on recent examples from academia and the pharmaceutical industry, this book demonstrates how to apply the whole range of bioinformatics, chemoinformatics and molecular modeling tools to the rational design of novel drugs targeting GPCRs. Essential reading for medicinal chemists and drug designers working with this largest class of drug targets in the human genome.



Chemogenomics

Author : Edgar Jacoby

Publisher : Methods in Molecular Biology

Page : 340 pages

File Size : 43,69 MB

Release : 2009-09-17

Category : Medical

ISBN :

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Book Description

The establishment, analysis, prediction, and expansion of a comprehensive ligand-target Structure-Activity Relationship (SAR) in the post-genomic era presents a key research challenge for this century. In Chemogenomics: Methods and Applications, experts from academia and industry explore cutting-edge in vitro and in silico approaches available today and outline the relevant aspects of chemistry, biology, and molecular informatics which are the cornerstones of chemogenomics, thus combining introductory concepts with detailed methods and protocols. Covering topics such as target family-oriented compound library design, drug discovery targeting the purinome and co-factor binding sites, as well as the pocketome engine and molecular interaction field approaches, the book emphasizes systemization as an advantage to furthering the difficult science of drug discovery. As a volume in the highly successful Methods in Molecular BiologyTM series format, this work provides the kind of detailed description and implementation advice that is crucial for getting optimal results. Authoritative and practical, Chemogenomics: Methods and Applications presents content which will be of enormous value to those striving for the discovery of new and better therapies for diseases.



Artificial Intelligence in Drug Discovery

Author : Nathan Brown

Publisher : Royal Society of Chemistry

Page : 425 pages

File Size : 13,58 MB

Release : 2020-11-04

Category : Computers

ISBN : 1839160543

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Book Description

Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.



Rare Diseases Epidemiology: Update and Overview

Author : Manuel Posada de la Paz

Publisher : Springer

Page : 675 pages

File Size : 14,5 MB

Release : 2017-12-06

Category : Medical

ISBN : 3319671448

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Book Description

The fields of rare diseases research and orphan products development continue to expand with more products in research and development status. In recent years, the role of the patient advocacy groups has evolved into a research partner with the academic research community and the bio-pharmaceutical industry. Unique approaches to research and development require epidemiological data not previously available to assist in protocol study design and patient recruitment for clinical trials required by regulatory agencies prior to approval for access by patents and practicing physicians.



Drug Repositioning

Author : Michael J. Barratt

Publisher : John Wiley & Sons

Page : 499 pages

File Size : 40,16 MB

Release : 2012-04-11

Category : Medical

ISBN : 1118274393

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Book Description

The how's and why's of successful drug repositioning Drug repositioning, also known as drug reprofiling or repurposing, has become an increasingly important part of the drug development process. This book examines the business, technical, scientific, and operational challenges and opportunities that drug repositioning offers. Readers will learn how to perform the latest experimental and computational methods that support drug repositioning, and detailed case studies throughout the book demonstrate how these methods fit within the context of a comprehensive drug repositioning strategy. Drug Repositioning is divided into three parts: Part 1, Drug Repositioning: Business Case, Strategies, and Operational Considerations, examines the medical and commercial drivers underpinning the quest to reposition existing drugs, guiding readers through the key strategic, technical, operational, and regulatory decisions needed for successful drug repositioning programs. Part 2, Application of Technology Platforms to Uncover New Indications and Repurpose Existing Drugs, sets forth computational-based strategies, tools, and databases that have been designed for repositioning studies, screening approaches, including combinations of existing drugs, and a look at the development of chemically modified analogs of approved agents. Part 3, Academic and Non-Profit Initiatives & the Role of Alliances in the Drug Repositioning Industry, explores current investigations for repositioning drugs to treat rare and neglected diseases, which are frequently overlooked by for-profit pharmaceutical companies due to their lack of commercial return. The book's appendix provides valuable resources for drug repositioning researchers, including information on drug repositioning and reformulation companies, databases, government resources and organizations, regulatory agencies, and drug repositioning initiatives from academia and non-profits. With this book as their guide, students and pharmaceutical researchers can learn how to use drug repositioning techniques to extend the lifespan and applications of existing drugs as well as maximize the return on investment in drug research and development.