Advances in Computational Toxicology
Advances in Computational Toxicology

Author: Huixiao Hong

Publisher: Springer

Published: 2019-05-21

Total Pages: 416

ISBN-13: 3030164438

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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: Sean Ekins

Publisher: John Wiley & Sons

Published: 2018-02-13

Total Pages: 450

ISBN-13: 111928256X

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Dieses Buch ist ein wichtiges Referenzwerk für Toxikologen in vielen Bereichen und bietet eine umfassende Analyse molekular Modellansätze und Strategien der Risikobewertung von pharmazeutischen und Umweltchemikalien. - Zeigt, was mit rechnergestützter Toxikologie aktuell erreicht werden kann, und wirft einen Blick auf zukünftige Entwicklungen. - Gibt Antworten zu Themen wie Datenquellen, Datenpflege, Behandlung, Modellierung und Interpretation kritischer Endpunkte im Hinblick auf Gefahrenbewertungen im 21. Jahrhundert. - Bündelt herausragende Konzepte und das Wissen führender Autoren in einem einzigartigen Referenzwerk. - Untersucht detailliert QSAR-Modelle, Eigenschaften physiochemischer Arzneistoffe, strukturbasiertes Drug Targeting, die Bewertung chemischer Mischungen und Umweltmodelle. - Behandelt zusätzlich die Sicherheitsbewertung von Verbraucherprodukten und den Bereich chemische Abwehr und bietet Kapitel zu Open-Source-Toxikologie und Big Data.

Computational Toxicology
Computational Toxicology

Author: Brad Reisfeld

Publisher:

Published: 2012

Total Pages: 613

ISBN-13: 9781627030502

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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
Computational Toxicology

Author: Brad Reisfeld

Publisher: Humana Press

Published: 2012-10-21

Total Pages: 648

ISBN-13: 9781627030601

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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
Computational Toxicology

Author: Brad Reisfeld

Publisher: Humana Press

Published: 2012-09-27

Total Pages: 613

ISBN-13: 9781627030519

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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
Computational Toxicology

Author: Bruce A. Fowler

Publisher: Academic Press

Published: 2013-06-04

Total Pages: 275

ISBN-13: 012396508X

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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 Systems Pharmacology and Toxicology
Computational Systems Pharmacology and Toxicology

Author: Rudy J Richardson

Publisher: Royal Society of Chemistry

Published: 2017-03-03

Total Pages: 348

ISBN-13: 1782623329

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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: Luis G. Valerio

Publisher: Elsevier Inc. Chapters

Published: 2013-06-04

Total Pages: 47

ISBN-13: 0128060476

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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.

Chemometrics and Cheminformatics in Aquatic Toxicology
Chemometrics and Cheminformatics in Aquatic Toxicology

Author: Kunal Roy

Publisher: John Wiley & Sons

Published: 2022-01-06

Total Pages: 596

ISBN-13: 1119681596

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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.

Predictive Toxicology
Predictive Toxicology

Author: Christoph Helma

Publisher: CRC Press

Published: 2005-03-17

Total Pages: 522

ISBN-13: 0849350352

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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.