Computational Systems Toxicology

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Computational Systems Toxicology

Julia Hoeng,Manuel C. Peitsch
Computational Systems Toxicology Book PDF

Author : Julia Hoeng,Manuel C. Peitsch
Publisher : Humana
Page : 0 pages
File Size : 44,5 Mb
Release : 2016-10-29
Category : Medical
ISBN : 1493950037

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Computational Systems Toxicology by Julia Hoeng,Manuel C. Peitsch Pdf

This detailed volume explores key state-of-the-art computational applications that are crucial in Systems Toxicology. The recent technological developments in experimental biology and multi-omics measurements that enable Systems Biology and Systems Toxicology can only be fully leveraged by the application of a broad range of computational approaches ranging from data management to mathematical modeling. Taking this into account, chapters in this book cover data management and processing, data analysis, biological network building and analysis, as well as the application of computational methods to toxicological assessment. Written for the Methods in Pharmacology and Toxicology series, Computational Systems Toxicology includes the kind of key practical advice that will aid readers in furthering our knowledge of toxic substances and reactions to them.

Computational Systems Pharmacology and Toxicology

Rudy J Richardson,Dale E Johnson
Computational Systems Pharmacology and Toxicology Book PDF

Author : Rudy J Richardson,Dale E Johnson
Publisher : Royal Society of Chemistry
Page : 332 pages
File Size : 46,5 Mb
Release : 2017-03-01
Category : Science
ISBN : 9781782623731

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Computational Systems Pharmacology and Toxicology by Rudy J Richardson,Dale E Johnson Pdf

The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. Computational approaches have the potential to improve toxicological experimental design, enable more rapid drug efficacy and safety testing and also reduce the number of animals used in experimentation. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment. This book provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures, toxicity-related databases, in silico chemical-protein docking, and biological pathway tools. The book begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The second part of the book covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics. This book will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.

Advances in Computational Toxicology

Huixiao Hong
Advances in Computational Toxicology Book PDF

Author : Huixiao Hong
Publisher : Springer
Page : 412 pages
File Size : 51,7 Mb
Release : 2019-05-21
Category : Science
ISBN : 9783030164430

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Advances in Computational Toxicology by Huixiao Hong Pdf

This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS industry, and academic institutes share their real-world experience and discuss most current practices in computational toxicology and potential applications in regulatory science. Among the topics covered are molecular modeling and molecular dynamics simulations, machine learning methods for toxicity analysis, network-based approaches for the assessment of drug toxicity and toxicogenomic analyses. Offering a valuable reference guide to computational toxicology and potential applications in regulatory science, this book will appeal to chemists, toxicologists, drug discovery and development researchers as well as to regulatory scientists, government reviewers and graduate students interested in this field.

Systems Biology in Toxicology and Environmental Health

Rebecca Fry
Systems Biology in Toxicology and Environmental Health Book PDF

Author : Rebecca Fry
Publisher : Academic Press
Page : 284 pages
File Size : 42,6 Mb
Release : 2015-06-11
Category : Medical
ISBN : 9780128015681

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Systems Biology in Toxicology and Environmental Health by Rebecca Fry Pdf

Systems Biology in Toxicology and Environmental Health uses a systems biological perspective to detail the most recent findings that link environmental exposures to human disease, providing an overview of molecular pathways that are essential for cellular survival after exposure to environmental toxicants, recent findings on gene-environment interactions influencing environmental agent-induced diseases, and the development of computational methods to predict susceptibility to environmental agents. Introductory chapters on molecular and cellular biology, toxicology and computational biology are included as well as an assessment of systems-based tools used to evaluate environmental health risks. Further topics include research on environmental toxicants relevant to human health and disease, various high-throughput technologies and computational methods, along with descriptions of the biological pathways associated with disease and the developmental origins of disease as they relate to environmental contaminants. Systems Biology in Toxicology and Environmental Health is an essential reference for undergraduate students, graduate students, and researchers looking for an introduction in the use of systems biology approaches to assess environmental exposures and their impacts on human health. Provides the first reference of its kind, demonstrating the application of systems biology in environmental health and toxicology Includes introductions to the diverse fields of molecular and cellular biology, toxicology, and computational biology Presents a foundation that helps users understand the connections between the environment and health effects, and the biological mechanisms that link them

Computational Toxicology

Bruce A. Fowler
Computational Toxicology Book PDF

Author : Bruce A. Fowler
Publisher : Academic Press
Page : 275 pages
File Size : 42,6 Mb
Release : 2013-06-04
Category : Computers
ISBN : 9780123965080

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Computational Toxicology by Bruce A. Fowler Pdf

Computational Toxicology: Methods and Applications for Risk Assessment is an essential reference on the translation of computational toxicology data into information that can be used for more informed risk assessment decision-making. This book is authored by leading international investigators who have real-world experience in relating computational toxicology methods to risk assessment. Key topics of interest include QSAR modeling, chemical mixtures, applications to metabolomic and metabonomic data sets, toxicogenomic analyses, applications to REACH informational strategies and much more. The examples provided in this book are based on cutting-edge technologies and set out to stimulate the further development of this promising field to offer rapid, better and more cost-effective answers to major public health concerns. Authored by leading international researchers engaged in cutting-edge applications of computational methods for translating complex toxicological data sets into useful risk assessment information Incorporates real-world examples of how computational toxicological methods have been applied to advance the science of risk assessment Provides the framework necessary for new technologies and fosters common vocabularies and principles upon which the effects of new chemical entities should be compared

Computational Toxicology

Sean Ekins
Computational Toxicology Book PDF

Author : Sean Ekins
Publisher : John Wiley & Sons
Page : 855 pages
File Size : 54,7 Mb
Release : 2007-06-30
Category : Science
ISBN : 9780470145883

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Computational Toxicology by Sean Ekins Pdf

A comprehensive analysis of state-of-the-art molecular modeling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals This unique volume describes how the interaction of molecules with toxicologically relevant targets can be predicted using computer-based tools utilizing X-ray crystal structures or homology, receptor, pharmacophore, and quantitative structure activity relationship (QSAR) models of human proteins. It covers the in vitro models used, newer technologies, and regulatory aspects. The book offers a complete systems perspective to risk assessment prediction, discussing experimental and computational approaches in detail, with: * An introduction to toxicology methods and an explanation of computational methods * In-depth reviews of QSAR methods applied to enzymes, transporters, nuclear receptors, and ion channels * Sections on applying computers to toxicology assessment in the pharmaceutical industry and in the environmental arena * Chapters written by leading international experts * Figures that illustrate computational models and references for further information This is a key resource for toxicologists and scientists in the pharmaceutical industry and environmental sciences as well as researchers involved in ADMET, drug discovery, and technology and software development.

Computational Toxicology

Sean Ekins
Computational Toxicology Book PDF

Author : Sean Ekins
Publisher : John Wiley & Sons
Page : 450 pages
File Size : 55,9 Mb
Release : 2018-02-13
Category : Science
ISBN : 9781119282563

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Computational Toxicology by Sean Ekins Pdf

A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. Provides a perspective of what is currently achievable with computational toxicology and a view to future developments Helps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century hazard assessment Assembles cutting-edge concepts and leading authors into a unique and powerful single-source reference Includes in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling Features coverage about consumer product safety assessment and chemical defense along with chapters on open source toxicology and big data

Computational Toxicology

Bruce A. Fowler
Computational Toxicology Book PDF

Author : Bruce A. Fowler
Publisher : Elsevier Inc. Chapters
Page : 274 pages
File Size : 46,9 Mb
Release : 2013-06-04
Category : Medical
ISBN : 9780128060421

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Computational Toxicology by Bruce A. Fowler Pdf

This book is intended to be an introduction to various applications of computational toxicology and to show how these approaches are currently being used effectively for risk assessment purposes in the near term. It is important to note that the field of computational toxicology is rapidly evolving and that subsequent editions of this book will take up new methods that are currently under development, such as high-throughput screening, and others that are still in a conceptual stage. There are many advantages for including computational toxicology approaches in the risk assessment process. Among these are reducing costs, minimizing use of animals in toxicology testing, improving speed in providing answers regarding chemicals in emergency situations such as the Gulf Oil spill, and dealing with the common problem of decision making for chemical mixtures. In addition, computational methods may be used for extrapolating or translating data from both in vitro and in vivo experimental animal test systems for human risk assessments of chemicals and drugs. In addition, computational methods may be used for focusing laboratory studies into productive areas by data mining the published literature and developing testable hypotheses by application of systems biology approaches to identify chemical interactions with functional molecular pathways to generate a more comprehensive picture of likely primary and secondary modes of chemical or drug activity. In summary, there is much that computational toxicology is now contributing to helping make better societal risk assessment decisions about chemicals and drugs. The future for these approaches is optimistic and limited only by human ingenuity and availability of resources.

Computational Toxicology

Brad Reisfeld,Arthur N. Mayeno
Computational Toxicology Book PDF

Author : Brad Reisfeld,Arthur N. Mayeno
Publisher : Humana Press
Page : 648 pages
File Size : 47,5 Mb
Release : 2012-10-21
Category : Medical
ISBN : 1627030603

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Computational Toxicology by Brad Reisfeld,Arthur N. Mayeno Pdf

Rapid advances in computer science, biology, chemistry, and other disciplines are enabling powerful new computational tools and models for toxicology and pharmacology. These computational tools hold tremendous promise for advancing applied and basic science, from streamlining drug efficacy and safety testing, to increasing the efficiency and effectiveness of risk assessment for environmental chemicals. Computational Toxicology was conceived to provide both experienced and new biomedical and quantitative scientists with essential background, context, examples, useful tips, and an overview of current developments in the field. This two-volume set serves as a resource to help introduce and guide readers in the development and practice of these tools to solve problems and perform analyses in this area. Divided into six sections, Volume II covers a wide array of methodologies and topics. The volume begins by exploring the critical area of predicting toxicological and pharmacological endpoints, as well as approaches used in the analysis of gene, signaling, regulatory, and metabolic networks. The next section focuses on diagnostic and prognostic molecular indicators (biomarkers), followed by the application of modeling in the context of government regulatory agencies. Systems toxicology approaches are also introduced. The volume closes with primers and background on some of the key mathematical and statistical methods covered earlier, as well as a list of other resources. Written in a format consistent with the successful Methods in Molecular BiologyTM series where possible, chapters include introductions to their respective topics, lists of the necessary materials and software tools used, methods, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible, Computational Toxicology will allow motivated readers to participate in this exciting field and undertake a diversity of realistic problems of interest.

Computational Toxicology

Brad Reisfeld,Arthur N. Mayeno
Computational Toxicology Book PDF

Author : Brad Reisfeld,Arthur N. Mayeno
Publisher : Humana Press
Page : 613 pages
File Size : 52,5 Mb
Release : 2012-09-27
Category : Medical
ISBN : 1627030514

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Computational Toxicology by Brad Reisfeld,Arthur N. Mayeno Pdf

Rapid advances in computer science, biology, chemistry, and other disciplines are enabling powerful new computational tools and models for toxicology and pharmacology. These computational tools hold tremendous promise for advancing science, from streamlining drug efficacy and safety testing, to increasing the efficiency and effectiveness of risk assessment for environmental chemicals. Computational Toxicology provides biomedical and quantitative scientists with essential background, context, examples, useful tips, and an overview of current developments in the field. Divided into four sections, Volume I covers a wide array of methodologies and topics. Opening with an introduction to the field of computational toxicology and its current and potential applications, the volume continues with ’best practices’ in mathematical and computational modeling, followed by chemoinformatics and the use of computational techniques and databases to predict chemical properties and toxicity, as well as an overview of molecular dynamics. The final section is a compilation of the key elements and main approaches used in pharmacokinetic and pharmacodynamic modeling, including the modeling of absorption, compartment and non-compartmental modeling, physiologically based pharmacokinetic modeling, interspecies extrapolation, and population effects. Written in the successful Methods in Molecular BiologyTM series format where possible, chapters include introductions to their respective topics, lists of the materials and software tools used, methods, and notes on troubleshooting. Authoritative and easily accessible, Computational Toxicology will allow motivated readers to participate in this exciting field and undertake a diversity of realistic problems of interest.

Computational Toxicology

Bruce A. Fowler
Computational Toxicology Book PDF

Author : Bruce A. Fowler
Publisher : Elsevier Inc. Chapters
Page : 274 pages
File Size : 54,6 Mb
Release : 2013-06-04
Category : Medical
ISBN : 9780128060544

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Computational Toxicology by Bruce A. Fowler Pdf

As in many fields of scientific endeavor, computational toxicology represents a broad and expanding group of activities. This chapter attempts to summarize ongoing efforts for a number of computational approaches and suggest ways in which these methods could be applied effectively for improving risk assessment practice going forward in time. Generic issues include QA/QC of data used for computational modeling, graduate education programs for training the next generation of computational modelers with a common language among themselves, and the training in translation of computational toxicology terms for scientists in other related fields and the lay public so that effective communication of modeling data is achieved. Communication with scientists involved in systems biology approaches will be of particular importance. In this regard, it will also be essential to integrate artificial intelligence (AI) programs into future risk assessment programs for the evolution of this field in order to more fully integrate systems biology into mode of action risk analysis. Expanded use of data mining programs for development of testable hypotheses and to facilitate the incorporation of “green chemistry” approaches will reduce the number of chemicals in need of post-manufacture toxicology testing and risk assessment. In summary, it is hoped that the key elements identified in this chapter will help this field to continue to develop in a robust manner and provide the risk assessment community with a much needed set of modern scientific tools.

Predictive Toxicology

Christoph Helma
Predictive Toxicology Book PDF

Author : Christoph Helma
Publisher : CRC Press
Page : 522 pages
File Size : 46,9 Mb
Release : 2005-03-17
Category : Medical
ISBN : 9780849350351

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Predictive Toxicology by Christoph Helma Pdf

A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies, algorithms, and prediction methods to select, calculate, and represent the features and properties of chemical structures in biological systems. It provides sources of high-quality toxicity data, the most important commercial and noncommercial predictive toxicology programs, and advanced technologies in computational chemistry, biology, statistics, and data mining. Predictive Toxicology explores applications that go beyond classical structure-activity relationships and discusses programs such as OncoLogic, META, MC4PC, PASS, and lazar.

Computational Toxicology

William Mendez,Bruce A. Fowler
Computational Toxicology Book PDF

Author : William Mendez,Bruce A. Fowler
Publisher : Elsevier Inc. Chapters
Page : 274 pages
File Size : 50,7 Mb
Release : 2013-06-04
Category : Medical
ISBN : 9780128060537

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Computational Toxicology by William Mendez,Bruce A. Fowler Pdf

The focus of the chapter is on the development and application of computational toxicology methods to human risk assessment. The various CompTox methods are defined, and a brief history of their development and applications in risk assessment is provided. The technological, economic, and public health concerns driving the development of the methods are described, along with how the specific forces shaped the historical and current use of CompTox methods in risk assessment. Translation research programs in the United States and OECD are briefly reviewed, and current applications of CompTox to risk assessment in the areas of screening, priority setting for testing and regulation, and the elucidation of adverse outcome pathways are discussed. Potential future directions for the application of computational toxicology in a wider range of risk applications are identified, along with ongoing research needs.

Computational Methods for Reproductive and Developmental Toxicology

Donald R. Mattison
Computational Methods for Reproductive and Developmental Toxicology Book PDF

Author : Donald R. Mattison
Publisher : CRC Press
Page : 0 pages
File Size : 50,9 Mb
Release : 2015-12-01
Category : Medical
ISBN : 1439861072

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Computational Methods for Reproductive and Developmental Toxicology by Donald R. Mattison Pdf

Building from the perspective of reproductive and developmental biology, this volume provides a timely, comprehensive overview of computational approaches in reproductive and developmental toxicology. The book reviews the complexity of reproductive and developmental processes and the large number of chemicals in the environment and in drug development to which adults of reproductive age are exposed or treated. It highlights the need to determine those that represent potential hazards and strategies for evaluating that information. The text includes legislative initiatives focusing on the identification of reproductive and developmental hazards while reducing use of animals.

Chemometrics and Cheminformatics in Aquatic Toxicology

Kunal Roy
Chemometrics and Cheminformatics in Aquatic Toxicology Book PDF

Author : Kunal Roy
Publisher : John Wiley & Sons
Page : 596 pages
File Size : 42,7 Mb
Release : 2022-01-06
Category : Science
ISBN : 9781119681595

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Chemometrics and Cheminformatics in Aquatic Toxicology by Kunal Roy Pdf

CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.