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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 : Brad Reisfeld,Arthur N. Mayeno
  • Publisher :Unknown
  • Release Date :2016-05-01
  • Total pages :662
  • ISBN : 1493963260
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Summary : This resource features essential background, context, examples, useful tips, and an overview of current developments in the field. It includes cutting-edge methods and protocols as well as implementation advice from the experts.

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 : Sean Ekins
  • Publisher :Unknown
  • Release Date :2018-02-13
  • Total pages :432
  • ISBN : 9781119282563
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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 : 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.

Computational Toxicology

Computational Toxicology
  • Author : Isaac Warren,Eftim Sorina
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060506
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Summary : New and emerging high-throughput toxicology and human exposure data sets offer great promise to expand or reshape the process of chemical risk assessment. While the methods to mine new computational toxicology data and assess its predictive power and compatibility with more traditional toxicology data are still under development, this chapter presents publicly available data sets that can be mined to support risk assessment. Risk assessors are faced with adapting to toxicity testing in the 21st century and soon may be required to consider new types of data for use in risk assessment. In the meantime, further work is required to quantify the uncertainty associated with high-throughput screening (HTS) data, collect and analyze further exposure data, and organize and evaluate new data from different sources across the existing risk assessment paradigm or as components of a new risk assessment paradigm.

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 : Nigel Greene,Mark Gosink
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060513
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Summary : The costs of developing new drugs continue to rise while public and governmental expectations demand safer drugs. This demand for safer drugs can also significantly delay the time it takes to reach the market, as screening for drug safety can be a time-consuming process. In order to reduce costs and timelines while increasing safety, pharmaceutical firms have incorporated predictive methodologies to identify potential safety issues before a new drug is given to patients or even before a compound is tested in animals. Initial predictive efforts have focused on using compound structure to predict toxicity. This work has led to a number of successes in the ability to predict genotoxicity and carcinogenicity. In this chapter, we describe some of the methods used in pharmaceuticals to predict these adverse effects as well as methodologies used to predict organ-specific toxicity such as drug-induced liver injury, a major risk for new drugs. More recently, pharmaceuticals have begun to consider gene information when predicting toxicities. Activity against major risk genes such as the hERG is now routinely used to identify some risks. Finally, we discuss some approaches being developed to predict and/or categorize risk using gene, protein, or metabolite changes.

Computational Toxicology

Computational Toxicology
  • Author : Patricia Ruiz,Xiaoxia Yang,Annie Lumen,Jeff Fisher
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060438
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Summary : Human health risk assessment is “the process to estimate the nature and probability of adverse health effects in humans who may be exposed to chemicals in contaminated environmental media, now or in the future.” Currently, most data required for human risk assessment are derived from toxicological studies conducted in laboratory animals. The “Toxicology in the 21st Century” initiative expands the toxicity testing tools to include the development of alternative toxicity testing methods that examine pathways of toxicity (on a large scale) and the employment of dose-response and extrapolation modeling tools. While the latter methodology is in its infancy, several methodologies for dose-response and extrapolation modeling are more mature. Over the last decade, physiologically based pharmacokinetic (PBPK) modeling has gained acceptance as a computational tool for use in public health assessments. In this chapter, we present examples of quantitative structure-activity relationship (QSAR) models, physiologically based pharmacokinetic (PBPK) models, and biologically based dose response (BBDR) models that have been developed for use in public health assessments and advancing knowledge gained through in silico examinations of biological systems.

Computational Toxicology

Computational Toxicology
  • Author : Kalyanasundaram Subramanian
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060469
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Summary : Liver injury is the most common cause of post-marketing drug withdrawal. Predicting toxicity observed in the clinic, especially idiosyncratic toxicity, is extremely challenging. In this chapter we developed a predictive system that integrates different data types and provides insight into the mechanisms of drug-induced liver injury. This is a dynamic systems approach based on the mathematical modeling of the kinetics of metabolic pathways involved in liver homeostasis. Drug-induced perturbations to this homeostasis that lead to toxicity can be measured by targeted in vitro assays. Several physiological and pathological situations can be accurately modeled by integrating in silico and in vitro methods. What we also demonstrate is that the method is flexible enough to allow an understanding of the mechanistic basis for idiosyncratic toxicity and individual variations in toxic responses. It can also be used along with functional genomic data to generate mechanistic hypotheses of drug action.

Computational Toxicology

Computational Toxicology
  • Author : Frans Jongeneelen,Wil ten Berge,Peter J. Boogaard
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060490
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Summary : Human biological monitoring (HBM) assesses exposure by measuring chemicals or their metabolites in body fluids, such as blood and urine. HBM allows quantification of the amount of a chemical that has been absorbed into the body from all potential sources. In recent years the wider availability of advanced analytical technologies has made biomonitoring techniques more accessible. In addition, improvements in the analytical sensitivity of biomonitoring techniques have enabled their capacity to detect the presence of a wider range of materials at much lower levels than previously possible. These developments allow consistent application of HBM as a tool for widespread evaluation of exposures and eventually for health risk assessments. At present, however, only a limited number of compounds have enough data on toxicological hazards and dose-response relationships to assign a health-based biological limit value. The recently developed generic physiologically based toxicokinetic (PBTK) model IndusChemFate, running in a Microsoft Excel application, is easily accessible and allows assessment of provisional biomonitoring equivalents (BEs) as a first-tier assessment approach. Biomonitoring equivalents are defined as the concentration of a chemical (or metabolite) in a biological medium (blood, urine, human milk, etc.) consistent with defined exposure guidance values or toxicity criteria including reference doses and reference concentrations (RfDs and RfCs), minimal risk levels (MRLs), or tolerable daily intakes (TDIs). The performance of the prediction of biomonitoring equivalents with the PBTK model IndusChemFate has been explored with experimental results for the biological monitoring of the insecticide carbofuran and the solvent methyl ethyl ketone. Both examples suggest that this PBTK model can help to make a risk-based interpretation of HBM results. The PBTK model IndusChemFate can be used to help provide a better understanding and interpretation of HBM results of data-poor compounds.

Computational Toxicology

Computational Toxicology
  • Author : Kannan Krishnan,Brooks McPhail,Weihsueh Chiu,Paul White
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060452
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Summary : Many health risk assessments develop exposure limits for chemicals, intended to protect the general population, including sensitive subpopulations. Critical toxicokinetic and toxicodynamic determinants of toxicity vary among subgroups of populations, thus making some of them potentially more susceptible than the general population to the health effects of chemicals. This chapter focuses on toxicokinetics and reviews the current computational approaches to address the issue of interindividual variability for health risk assessments. These approaches include individual-based PBPK modeling, P-bounds modeling, Monte Carlo simulation, and Markov Chain Monte Carlo simulation, each of which has different data requirements regarding input parameters. The advantage of these computational approaches is that they allow predictions of variables that cannot be easily accessed or measured in susceptible subpopulations with the available methodologies. Thus, the resulting simulations are useful in characterizing the magnitude of interindividual variability in the human health assessment of chemicals.

Computational Toxicology

Computational Toxicology
  • Author : Edward J. Perkins,Natàlia Garcia-Reyero
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060483
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Summary : New concepts in toxicology facilitate the use of nonmammalian vertebrate species (e.g., fish) and nonanimal models (nonvertebrates, early embryo vertebrates, or cell-based) as surrogates for mammals. We present a strategy to translate nonmammalian species data to estimate potential impact of chemicals on mammalian species based on highly conserved proteins and biological pathways linked to a defined adverse effect. Protein “targets” and pathway-level information can be mapped across species through identification of orthologs in mammals. Nonmammalian pathway data can be used to identify potential modes of action across species, establish toxicological dose-response relationships, and be used to estimate possible hazard levels of chemicals. Systems-level approaches are identified that offer unique opportunities to incorporate dynamic events such as homeostasis, effects over time, and species-specific parameters relevant to mammals. Ultimately, a pathway-centric focus enables use of alternative models to support protection of mammalian species.

Computational Toxicology

Computational Toxicology
  • Author : Hong Fang,Huixiao Hong,Zhichao Liu,Roger Perkins,Reagan Kelly,John Beresney,Weida Tong,Bruce A. Fowler
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060520
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Summary : Current advances in genomics, proteomics, and metabolomics are widely anticipated to translate in the future to a constellation of benefits in human health. However, few biomarkers for risk assessment using “omics” technologies have been reported in the last decade. Nevertheless, the potential application for omics technologies is tremendous. The use of biomarker-based monitoring approaches as a tool for environmental risk assessment is often critically limited by a lack of integrated bioinformatics approaches, statistical analyses, and predictive models. In this chapter we discuss the key steps for omics biomarker discovery and also present the use of the decision forest (DF) classification method as an example with specific application to microarray gene expression data, proteomics, and SNP genotypic data. An integrated bioinformatics approach with the correct choice of samples, omics technologies, and statistical techniques will allow the development of powerful new biomarkers for safety assessment.

Computational Toxicology

Computational Toxicology
  • Author : John C. Lipscomb,Nikki Maples-Reynolds,Moiz Mumtaz
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060445
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Summary : Humans are exposed to chemicals through voluntary and involuntary actions; to natural and synthetic chemicals all day, every day. Single chemical risk assessments are complex in and of themselves, and the assessment of chemical mixtures exponentially increases the complexity for toxicologists, regulators, and the public. Chemicals produce effects in biological systems which may or may not be related to their toxicity; some effects may be adaptive or may not be a direct part of their mode or mechanism of toxic action. These terms are commonly used and may be distinguished based on the level of detail implied. Mode of action usually describes the effect of a toxicant at the cellular or organ level, while mechanism of action implies an understanding of the interaction of the toxicant at the molecular level. Chemicals can have the same mode of action, but act via different mechanisms. Components in a chemical mixture are characterized by mode and/or mechanism for the purpose of grouping, described later.

Computational Toxicology

Computational Toxicology
  • Author : Brad Reisfeld,Arthur N. Mayeno
  • Publisher :Unknown
  • Release Date :2016-08-23
  • Total pages :612
  • ISBN : 1493958976
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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 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.

Computational Toxicology

Computational Toxicology
  • Author : Orazio Nicolotti
  • Publisher :Unknown
  • Release Date :2019-12-10
  • Total pages :587
  • ISBN : 1493993194
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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 : Bruce A. Fowler
  • Publisher :Unknown
  • Release Date :2013-06-04
  • Total pages :274
  • ISBN : 9780128060544
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Summary : 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.

Computational Systems Pharmacology and Toxicology

Computational Systems Pharmacology and Toxicology
  • Author : Rudy J Richardson,Dale E Johnson
  • Publisher :Unknown
  • Release Date :2017-03-01
  • Total pages :332
  • ISBN : 9781788011204
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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.