Computational Approaches To Nuclear Receptors

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Computational Approaches to Nuclear Receptors

Pietro Cozzini,Glen E. Kellogg
Computational Approaches to Nuclear Receptors Book PDF

Author : Pietro Cozzini,Glen E. Kellogg
Publisher : Royal Society of Chemistry
Page : 191 pages
File Size : 49,9 Mb
Release : 2012
Category : Medical
ISBN : 9781849733649

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Computational Approaches to Nuclear Receptors by Pietro Cozzini,Glen E. Kellogg Pdf

Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990's when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several "omics" projects (genomics, pharmcogenomics and proteomics) have opened up great opportunities for the discovery of new targets, the characterization of abnormal protein patterns, the selection of "tailored" drugs and the evaluation of drug efficacy even with a lack of structural data. Furthermore, structure-based drug design, computational methods for in silico screening and nanobiotechnology- based tools are simplifying this time-consuming and money-intensive research of lead compounds and, possibly, new drugs. Biological interactions such as those that occur between a protein and ligand are concerted events where flexible molecules interact. Thus understanding flexibility of large molecules or biological complexes is of primary importance to help define the right model to approximate the reality for drug discovery, virtual screening, food safety analysis, etc. NRs are known as flexible targets, with many structural similarities, in particular for their Ligand Binding Domain: these similarities could be assumed to share behavioural qualities that belong to this class of compounds. Thus to supply a possible, complete and exhaustive answer to questions about the behaviour of NRs, their interactions with new potential drugs, endocrine disruptors such as animal and human food toxins, food additives or industry residuals, it is mandatory to approach the problem from a different point of view: a molecular modelling approach, steered synthesis, and in vitro and in vivo tests, etc. The aim of this book is to provide a state of the art review on investigations into Nuclear Receptors.

Computational Approaches to Nuclear Receptors

Pietro Cozzini,Glen E Kellogg
Computational Approaches to Nuclear Receptors Book PDF

Author : Pietro Cozzini,Glen E Kellogg
Publisher : Royal Society of Chemistry
Page : 300 pages
File Size : 51,6 Mb
Release : 2012-11-30
Category : Medical
ISBN : 9781849735353

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Computational Approaches to Nuclear Receptors by Pietro Cozzini,Glen E Kellogg Pdf

Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990's when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several 'omics' projects (genomics, pharmcogenomics and proteomics) have opened up great opportunities for the discovery of new targets, the characterization of abnormal protein patterns, the selection of "tailored" drugs and the evaluation of drug efficacy even with a lack of structural data. Furthermore, structure-based drug design, computational methods for in silico screening and nanobiotechnology- based tools are simplifying this time-consuming and money-intensive research of lead compounds and, possibly, new drugs. Biological interactions such as those that occur between a protein and ligand are concerted events where flexible molecules interact. Thus understanding flexibility of large molecules or biological complexes is of primary importance to help define the right model to approximate the reality for drug discovery, virtual screening, food safety analysis, etc. NRs are known as flexible targets, with many structural similarities, in particular for their Ligand Binding Domain: these similarities could be assumed to share behavioural qualities that belong to this class of compounds. Thus to supply a possible, complete and exhaustive answer to questions about the behaviour of NRs, their interactions with new potential drugs, endocrine disruptors such as animal and human food toxins, food additives or industry residuals, it is mandatory to approach the problem from a different point of view: a molecular modelling approach, steered synthesis, and in vitro and in vivo tests, etc. The aim of this book is to provide a state of the art review on investigations into Nuclear Receptors.

Nuclear Receptors

Mostafa Z. Badr
Nuclear Receptors Book PDF

Author : Mostafa Z. Badr
Publisher : Springer Nature
Page : 676 pages
File Size : 51,8 Mb
Release : 2021-09-28
Category : Medical
ISBN : 9783030783150

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Nuclear Receptors by Mostafa Z. Badr Pdf

Nuclear receptors are ligand activated transcription factors that control numerous biological functions. Consequently, altering activity of these receptors is proposed, and indeed documented, to affect many physiological and pathological conditions in experimental animals and humans. Thus, nuclear receptors have become a major target in the effort to treat numerous diseases. This book will shed light on and emphasize intricate processes involved in designing as well as discovering physiological and pharmacological modulators of these important proteins. World-renowned scientists will share with the reader their professional expertise and extensive experience acquired through decades working with nuclear receptors. Chapters address the various means and consequences of modulating nuclear receptor activity will be presented and discussed. These modulators cover a wide span of moieties ranging from synthetic chemicals to natural products. In addition, the classification of these chemicals ranges from pan agonists to selective agonists and inverse agonists to antagonists. They also include proteolytic means to obliterate the receptor in the event that modulating its activity through canonical pharmacological agents becomes less effective and/or less desirable due to anticipated or experienced toxicities. Modulation of receptor activity may also take place in the absence of a ligand or through manipulating the structure of the receptor itself by controlling posttranslational events.

Computational Approaches in Drug Discovery, Development and Systems Pharmacology

Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal
Computational Approaches in Drug Discovery Development and Systems Pharmacology Book PDF

Author : Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal
Publisher : Elsevier
Page : 364 pages
File Size : 55,5 Mb
Release : 2023-02-15
Category : Medical
ISBN : 9780323993739

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Computational Approaches in Drug Discovery, Development and Systems Pharmacology by Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal Pdf

Computational Approaches in Drug Discovery, Development and Systems Pharmacology provides detailed information on the use of computers in advancing pharmacology. Drug discovery and development is an expensive and time-consuming practice, and computer-assisted drug design (CADD) approaches are increasing in popularity in the pharmaceutical industry to accelerate the process. With the help of CADD, scientists can focus on the most capable compounds so that they can minimize the synthetic and biological testing pains. This book examines success stories of CADD in drug discovery, drug development and role of CADD in system pharmacology, additionally including a focus on the role of artificial intelligence (AI) and deep machine learning in pharmacology. Computational Approaches in Drug Discovery, Development and Systems Pharmacology will be useful to researchers and academics working in the area of CADD, pharmacology and Bioinformatics. Explains computer use in pharmacology using real-life case studies Provides information about biological activities using computer technology, thus allowing for the possible reduction of the number of animals used for research Describes the role of AI in pharmacology and applications of CADD in various diseases

Nuclear Receptors as Drug Targets

Eckhard Ottow,Hilmar Weinmann
Nuclear Receptors as Drug Targets Book PDF

Author : Eckhard Ottow,Hilmar Weinmann
Publisher : John Wiley & Sons
Page : 522 pages
File Size : 50,9 Mb
Release : 2008-09-08
Category : Medical
ISBN : 9783527623303

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Nuclear Receptors as Drug Targets by Eckhard Ottow,Hilmar Weinmann Pdf

Edited by two experts working at the pioneering pharmaceutical company and major global player in hormone-derived drugs, this handbook and reference systematically treats the drug development aspects of all human nuclear receptors, including recently characterized receptors such as PPAR, FXR and LXR. Authors from leading pharmaceutical companies around the world present examples and real-life data from their own work.

Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs

Ruili Huang,Menghang Xia
Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs Book PDF

Author : Ruili Huang,Menghang Xia
Publisher : Frontiers Media SA
Page : 104 pages
File Size : 47,7 Mb
Release : 2017-07-05
Category : Electronic book
ISBN : 9782889451975

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Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs by Ruili Huang,Menghang Xia Pdf

Tens of thousands of chemicals are released into the environment every day. High-throughput screening (HTS) has offered a more efficient and cost-effective alternative to traditional toxicity tests that can profile these chemicals for potential adverse effects with the aim to prioritize a manageable number for more in depth testing and to provide clues to mechanism of toxicity. The Tox21 program, a collaboration between the National Institute of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the U.S. Environmental Protection Agency’s (EPA) National Center for Computational Toxicology (NCCT), the National Institutes of Health (NIH) National Center for Advancing Translational Sciences (NCATS), and the U.S. Food and Drug Administration (FDA), has generated quantitative high-throughput screening (qHTS) data on a library of 10K compounds, including environmental chemicals and drugs, against a panel of nuclear receptor and stress response pathway assays during its production phase (phase II). The Tox21 Challenge, a worldwide modeling competition, was launched that asks a “crowd” of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. In the Challenge participants were asked to model twelve assays related to nuclear receptor and stress response pathways using the data generated against the Tox21 10K compound library as the training set. The computational models built within this Challenge are expected to improve the community’s ability to prioritize novel chemicals with respect to potential concern to human health. This research topic presents the resulting computational models with good predictive performance from this Challenge.

Structural Biology in Drug Discovery

Jean-Paul Renaud
Structural Biology in Drug Discovery Book PDF

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
Page : 1367 pages
File Size : 55,5 Mb
Release : 2020-01-09
Category : Medical
ISBN : 9781118900505

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Structural Biology in Drug Discovery by Jean-Paul Renaud Pdf

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

Synthetic Methods in Drug Discovery

David C. Blakemore,Paul M. Doyle,Yvette M. Fobian
Synthetic Methods in Drug Discovery Book PDF

Author : David C. Blakemore,Paul M. Doyle,Yvette M. Fobian
Publisher : Royal Society of Chemistry
Page : 474 pages
File Size : 54,9 Mb
Release : 2016
Category : Drug development
ISBN : 9781849738033

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Synthetic Methods in Drug Discovery by David C. Blakemore,Paul M. Doyle,Yvette M. Fobian Pdf

The number of available synthetic methods can be overwhelming. In order to create novel motifs and templates which confer new and potentially valuable drug-like properties, it is important to know which synthetic methodologies will give the best results. Similarly, which methodologies are used to progress potential drug candidates from leads through the development process? What are the current industrial research problems and how can they be resolved in an industrial setting? This book highlights key methods that have real impact in drug discovery and facilitate delivery of drug molecules. Synthetic Methods in Drug Discovery Volume 1 focuses on the hugely important area of transition metal mediated methods used in industry. Current methods of importance such as the Suzuki-Miyaura coupling, Buchwald-Hartwig couplings and CH activation are discussed. In addition, exciting emerging areas such as decarboxylative coupling, and the uses of iron and nickel in coupling reactions are also covered. This book provides both academic and industrial perspectives on some key reactions giving the reader an excellent overview of the techniques used in modern synthesis. Reaction types are conveniently framed in the context of their value to industry and the challenges and limitations of methodologies are discussed with relevant illustrative examples. Edited and authored by leading scientists from both academia and industry, this book will be a valuable reference for all chemists involved in drug discovery as well as postgraduate students in medicinal chemistry.

Reducing, Refining and Replacing the Use of Animals in Toxicity Testing

David G. Allen,Dave Allen,Michael D.. Waters,Mike D. Waters
Reducing Refining and Replacing the Use of Animals in Toxicity Testing Book PDF

Author : David G. Allen,Dave Allen,Michael D.. Waters,Mike D. Waters
Publisher : Royal Society of Chemistry
Page : 386 pages
File Size : 52,7 Mb
Release : 2013
Category : Medical
ISBN : 9781849736527

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Reducing, Refining and Replacing the Use of Animals in Toxicity Testing by David G. Allen,Dave Allen,Michael D.. Waters,Mike D. Waters Pdf

This thought-provoking book describes the ever-expanding "toolbox" of methods now available to reduce, refine, or replace animal usage in toxicity testing.

Cardiovascular and Metabolic Disease

Philip Peplow,James Adams,Tim Young
Cardiovascular and Metabolic Disease Book PDF

Author : Philip Peplow,James Adams,Tim Young
Publisher : Royal Society of Chemistry
Page : 396 pages
File Size : 54,8 Mb
Release : 2015-05-22
Category : Medical
ISBN : 9781782620464

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Cardiovascular and Metabolic Disease by Philip Peplow,James Adams,Tim Young Pdf

Cardiovascular and metabolic diseases remain the number one cause of death in developed countries and their prevalence is increasing rapidly in developing nations. This book brings together the recent information on these disorders and the links that exist between them in order to provide a complete picture of drug discovery for these conditions. The main three sections comprehensively discuss obesity, hypertension and cardiovascular disease, and diabetes in turn, following an introduction to the molecular links between them. The final chapter provides perspectives on future directions of the field. Chapters are contributed by leaders in the field from academia and industry and cover biomarkers, risk factors, gene-environment interactions, therapies and the various types of animal models that have been used to study each disease. Case studies describing the implementation of animal models in drug development further enhance the book’s usefulness as a comprehensive guide to this important therapeutic area. Providing a full picture of the various types of animal models that have been used to study obesity, hypertension, and insulin resistance with recent case studies, this book provides a valuable resource for medicinal chemists and clinicians working in these disease areas.

Comprehensive Biomarker Discovery and Validation for Clinical Application

Péter Horvatovich,Rainer Bischoff
Comprehensive Biomarker Discovery and Validation for Clinical Application Book PDF

Author : Péter Horvatovich,Rainer Bischoff
Publisher : Royal Society of Chemistry
Page : 385 pages
File Size : 46,8 Mb
Release : 2013
Category : Medical
ISBN : 9781849734226

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Comprehensive Biomarker Discovery and Validation for Clinical Application by Péter Horvatovich,Rainer Bischoff Pdf

This book covers proteomics biomarker discovery and validation procedures from the clinical perspective.

Allosterism in Drug Discovery

Dario Doller
Allosterism in Drug Discovery Book PDF

Author : Dario Doller
Publisher : Royal Society of Chemistry
Page : 458 pages
File Size : 53,8 Mb
Release : 2016-11-24
Category : Medical
ISBN : 9781782624592

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Allosterism in Drug Discovery by Dario Doller Pdf

Although the concept of allosterism has been known for over half a century, its application in drug discovery has exploded in recent years. The emergence of novel technologies that enable molecular-level ligand-receptor interactions to be studied in studied in unprecedented detail has driven this trend. This book, written by the leaders in this young research area, describes the latest developments in allosterism for drug discovery. Bringing together research in a diverse range of scientific disciplines, Allosterism in Drug Discovery is a key reference for academics and industrialists interested in understanding allosteric interactions. The book provides an in-depth review of research using small molecules as chemical probes and drug candidates that interact allosterically with proteins of relevance to life sciences and human disease. Knowledge of these interactions can then be applied in the discovery of the novel therapeutics of the future. This book will be useful for people working in all disciplines associated with drug discovery in academia or industry, as well as postgraduate students who may be working in the design of allosteric modulators.

Protein Degradation with New Chemical Modalities

Hilmar Weinmann,Craig Crews
Protein Degradation with New Chemical Modalities Book PDF

Author : Hilmar Weinmann,Craig Crews
Publisher : Royal Society of Chemistry
Page : 382 pages
File Size : 49,7 Mb
Release : 2020-10-07
Category : Medical
ISBN : 9781839160776

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Protein Degradation with New Chemical Modalities by Hilmar Weinmann,Craig Crews Pdf

Targeting protein degradation using small molecules is one of the most exciting small-molecule therapeutic strategies in decades and a rapidly growing area of research. In particular, the development of proteolysis targeting chimera (PROTACs) as potential drugs capable of recruiting target proteins to the cellular quality control machinery for elimination has opened new avenues to address traditionally ‘difficult to target’ proteins. This book provides a comprehensive overview from the leading academic and industrial experts on recent developments, scope and limitations in this dynamically growing research area; an ideal reference work for researchers in drug discovery and chemical biology as well as advanced students.

Phenotypic Drug Discovery

Beverley Isherwood,Angelique Augustin
Phenotypic Drug Discovery Book PDF

Author : Beverley Isherwood,Angelique Augustin
Publisher : Royal Society of Chemistry
Page : 273 pages
File Size : 51,5 Mb
Release : 2020-12-09
Category : Medical
ISBN : 9781839160790

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Phenotypic Drug Discovery by Beverley Isherwood,Angelique Augustin Pdf

Phenotypic drug discovery has been highlighted in the past decade as an important strategy in the discovery of new medical entities. How many marketed drugs are derived from phenotypic screens? From the most recent examples, what were the factors enabling target identification and validation? This book answers these questions by elaborating on fundamental capabilities required for phenotypic drug discovery and using case studies to illustrate approaches and key success factors. Written and edited by experienced practitioners from both industry and academia, this publication will equip researchers with a thought-provoking guide to the application and future development of contemporary phenotypic drug discovery for clinical success.

Biotherapeutics

Lyn H. Jones,Andrew J. McKnight
Biotherapeutics Book PDF

Author : Lyn H. Jones,Andrew J. McKnight
Publisher : Royal Society of Chemistry
Page : 331 pages
File Size : 40,6 Mb
Release : 2013
Category : Medical
ISBN : 9781849736015

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Biotherapeutics by Lyn H. Jones,Andrew J. McKnight Pdf

Biotherapeutics are often considered to be beyond the reach of the medicinal chemist, but this book demonstrates that chemistry has an essential role in the future success of this area.