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Advances in Computational Toxicology

Advances in Computational Toxicology
  • Author : Huixiao Hong
  • Publisher :Unknown
  • Release Date :2019-05-21
  • Total pages :412
  • ISBN : 9783030164430
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Summary : 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.

Computational Toxicology

Computational Toxicology
  • Author : Orazio Nicolotti
  • Publisher :Unknown
  • Release Date :2018-06-24
  • Total pages :439
  • ISBN : 1493978985
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Summary : This volume explores techniques that are currently used to understand solid target-specific models in computational toxicology. The chapters are divided into four sections and discuss topics such as molecular descriptors, QSAR and read-across; molecular and data modeling techniques to comply with both scientific and regulatory sides; computational toxicology in drug discovery; and strategies on how to predict various human-health toxicology endpoints. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the methods and software tools used, step-by-step, readily reproducible computational protocols, and tips on troubleshooting and avoiding known pitfalls. Comprehensive and cutting-edge, Computational Toxicology: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this expanding field.

Computational Toxicology

Computational Toxicology
  • Author : Sean Ekins
  • Publisher :Unknown
  • Release Date :2007-07-27
  • Total pages :800
  • ISBN : 0470145889
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Summary : 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

Computational Toxicology
  • Author : Sean Ekins
  • Publisher :Unknown
  • Release Date :2018-01-08
  • Total pages :432
  • ISBN : 9781119282570
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Summary : 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

Computational Toxicology
  • Author : Bruce A. Fowler
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780123965080
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Summary : 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

Computational Toxicology
  • Author : William Mendez,Bruce A. Fowler
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060537
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Summary : 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 Toxicology

Computational Toxicology
  • Author : Luis G. Valerio
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060476
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Summary : The remarkable advances of high-performance computing to facilitate and increase efficiency in helping to resolve or support assessments on the toxic effects of chemicals on tissues and genomic material have led to development of novel in silico methods. These methods can support risk assessment via integration of study data that can be translated into meaningful predictive information. This chapter describes some methods in computational toxicology and how to integrate experimental data with computational assessments for supporting risk assessment.

Exam Prep for: Computational Toxicology

Exam Prep for: Computational Toxicology
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2021
  • Total pages :229
  • ISBN : 1230987654XX
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Summary :

Computational Systems Pharmacology and Toxicology

Computational Systems Pharmacology and Toxicology
  • Author : Rudy J Richardson,Dale E Johnson
  • Publisher :Unknown
  • Release Date :2017-03-03
  • Total pages :347
  • ISBN : 9781782623328
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Summary : 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.

ORD's Computational Toxicology Research Program Implementation Plan (FY 2006-2008)

ORD's Computational Toxicology Research Program Implementation Plan (FY 2006-2008)
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2006
  • Total pages :229
  • ISBN : OCLC:1098818542
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Summary :

Computational Toxicology

Computational Toxicology
  • Author : Brad Reisfeld,Arthur N. Mayeno
  • Publisher :Unknown
  • Release Date :2013
  • Total pages :648
  • ISBN : 162703059X
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Summary : 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 Biology 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.

Exam Prep for: Computational Toxicology

Exam Prep for: Computational Toxicology
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2021
  • Total pages :229
  • ISBN : 1230987654XX
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Summary :

Computational Toxicology

Computational Toxicology
  • Author : Brad Reisfeld,Arthur N. Mayeno
  • Publisher :Unknown
  • Release Date :2012-10-21
  • Total pages :648
  • ISBN : 1627030581
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Summary : 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.

Exam Prep for: Computational Toxicology; Methods and ...

Exam Prep for: Computational Toxicology; Methods and ...
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2021
  • Total pages :229
  • ISBN : 1230987654XX
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Summary :

Computational Toxicology

Computational Toxicology
  • Author : Brad Reisfeld,Arthur N. Mayeno
  • Publisher :Unknown
  • Release Date :2012-09-26
  • Total pages :613
  • ISBN : 1627030492
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Summary : 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 Nanotoxicology

Computational Nanotoxicology
  • Author : Agnieszka Gajewicz,Tomasz Puzyn
  • Publisher :Unknown
  • Release Date :2019-11-13
  • Total pages :552
  • ISBN : 9781000680881
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Summary : The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics), (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across), and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies recent trends in the validation of computational methods, and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges in the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling for nanotoxicology.

Big Data in Predictive Toxicology

Big Data in Predictive Toxicology
  • Author : Andrea-Nicole Richarz,Daniel Neagu
  • Publisher :Unknown
  • Release Date :2019-12-10
  • Total pages :394
  • ISBN : 9781839160820
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Summary : The rate at which toxicological data is generated is continually becoming more rapid and the volume of data generated is growing dramatically. This is due in part to advances in software solutions and cheminformatics approaches which increase the availability of open data from chemical, biological and toxicological and high throughput screening resources. However, the amplified pace and capacity of data generation achieved by these novel techniques presents challenges for organising and analysing data output. Big Data in Predictive Toxicology discusses these challenges as well as the opportunities of new techniques encountered in data science. It addresses the nature of toxicological big data, their storage, analysis and interpretation. It also details how these data can be applied in toxicity prediction, modelling and risk assessment. This title is of particular relevance to researchers and postgraduates working and studying in the fields of computational methods, applied and physical chemistry, cheminformatics, biological sciences, predictive toxicology and safety and hazard assessment.

Drug Design Strategies

Drug Design Strategies
  • Author : David J. Livingstone,Andrew M. Davis
  • Publisher :Unknown
  • Release Date :2011-11
  • Total pages :498
  • ISBN : 9781849731669
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Summary : Shows how different parts of the drug discovery process have developed, with particular emphasis on quantitative aspects and possible future progress.

Encyclopedia of Toxicology

Encyclopedia of Toxicology
  • Author : Bruce Anderson,Ann de Peyster,Shayne C. Gad,P.J. Bert Hakkinen,Michael Kamrin,Betty Locey,Harihara M. Mehendale,Carey Pope,Lee Shugart
  • Publisher :Unknown
  • Release Date :2005-05-31
  • Total pages :2000
  • ISBN : 9780080548005
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Summary : The second edition of the Encyclopedia of Toxicology continues its comprehensive survey of toxicology. This new edition continues to present entries devoted to key concepts and specific chemicals. There has been an increase in entries devoted to international organizations and well-known toxic-related incidents such as Love Canal and Chernobyl. Along with the traditional scientifically based entries, new articles focus on the societal implications of toxicological knowledge including environmental crimes, chemical and biological warfare in ancient times, and a history of the U.S. environmental movement. With more than 1150 entries, this second edition has been expanded in length, breadth and depth, and provides an extensive overview of the many facets of toxicology. Also available online via ScienceDirect – featuring extensive browsing, searching, and internal cross-referencing between articles in the work, plus dynamic linking to journal articles and abstract databases, making navigation flexible and easy. For more information, pricing options and availability visit www.info.sciencedirect.com. *Second edition has been expanded to 4 volumes *Encyclopedic A-Z arrangement of chemicals and all core areas of the science of toxicology *Covers related areas such as organizations, toxic accidents, historical and social issues, and laws *New topics covered include computational toxicology, cancer potency factors, chemical accidents, non-lethal chemical weapons, drugs of abuse, and consumer products and many more!

Developmental and Reproductive Toxicology

Developmental and Reproductive Toxicology
  • Author : Ronald D. Hood,Ronald D Hood
  • Publisher :Unknown
  • Release Date :2005-08-30
  • Total pages :1168
  • ISBN : 9781420040548
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Summary : Completely revised and updated, Developmental and Reproductive Toxicology: A Practical Approach, Second Edition draws together valuable information typically scattered throughout the literature, plus some not previously published, into one complete resource. In addition to the traditional aspects of developmental toxicity testing, the book covers evaluating and interpreting data. Originally titled Handbook of Developmental Toxicology, the second edition's new name reflects significant changes in its content and scope. New coverage in the Second Edition: Genomics and proteomics Tests for endocrine disruptors Testing for male and female reproductive toxicity Extensive treatment of the significance, reliability, and interpretation of developmental and reproductive toxicity data Toxicity testing in neonatal and juvenile animals Postnatal developmental milestones FDA perspective on risk assessment Extensive glossaries of developmental defect terminology Previous books on this subject have largely been academically oriented and not intended to guide the practicing developmental or reproductive toxicologist. Useful and informative, this book blends the theoretical foundation with insights gained from hands-on experience. It includes tables of comparative developmental milestones - both pre- and postnatal, glossaries of descriptive terms used in developmental toxicity evaluation, and both US and international regulatory guidelines. Bridging the gap between theory and application, this is a handy single-source of essential information to use in planning, conducting, and interpreting studies.

Predictive Toxicology

Predictive Toxicology
  • Author : Christoph Helma
  • Publisher :Unknown
  • Release Date :2005-03-17
  • Total pages :520
  • ISBN : 9780849350351
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Summary : A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies to characterize chemical structures and biological systems—covering prediction methods and algorithms, sources of high-quality toxicity data, the most important commercial and noncommercial predictive toxicology programs, and advanced technologies in computational chemistry and biology, statistics, and data mining.