Download or read book Computational Toxicology for Drug Safety and a Sustainable Environment written by Tahmeena Khan, Saman Raza and published by Bentham Science Publishers. This book was released on 2023-12-18 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Toxicology for Drug Safety and a Sustainable Environment is a primer on computational techniques in environmental toxicology for scholars. The book presents 9 in-depth chapters authored by expert academicians and scientists aimed to give readers an understanding of how computational models, software and algorithms are being used to predict toxicological profiles of chemical compounds. The book also aims to help academics view toxicological assessment from the lens of sustainability by providing an overview of the recent developments in environmentally-friendly practices. The chapters review the strengths and weaknesses of the existing methodologies, and cover new developments in computational tools to explain how researchers aim to get accurate results. Each chapter features a simple introduction and list of references to benefit a broad range of academic readers. List of topics: 1. Applications of computational toxicology in pharmaceuticals, environmental and industrial practices 2. Verification, validation and sensitivity studies of computational models used in toxicology assessment 3. Computational toxicological approaches for drug profiling and development of online clinical repositories 4. How to neutralize chemicals that kill environment and humans: an application of computational toxicology 5. Adverse environmental impact of pharmaceutical waste and its computational assessment 6. Computational aspects of organochlorine compounds: DFT study and molecular docking calculations 7. In-silico studies of anisole and glyoxylic acid derivatives 8. Computational toxicology studies of chemical compounds released from firecrackers 9. Computational nanotoxicology and its applications Readership Graduate and postgraduate students, academics and researchers in pharmacology, computational biology, toxicology and environmental science programs.
Download or read book Computational Toxicology written by Sean Ekins and published by John Wiley & Sons. This book was released on 2018-02-13 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Toxicology written by Sean Ekins and published by John Wiley & Sons. This book was released on 2007-06-30 with total page 855 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Systems Pharmacology and Toxicology written by Rudy J Richardson and published by Royal Society of Chemistry. This book was released on 2017-03-03 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Toxicology written by Brad Reisfeld and published by . This book was released on 2012 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Toxicology written by Brad Reisfeld and published by Humana Press. This book was released on 2016-08-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Toxicology written by Brad Reisfeld and published by Humana Press. This book was released on 2016-05-01 with total page 662 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Toxicology written by Bruce A. Fowler and published by Academic Press. This book was released on 2013-06-04 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Computational Toxicology written by Nigel Greene and published by Elsevier Inc. Chapters. This book was released on 2013-06-04 with total page 22 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Predictive Analytics for Toxicology written by Luis G. Valerio, Jr. and published by CRC Press. This book was released on 2024-08-13 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: Predictive data science is already in use in many fields, but its application in toxicology is new and sought after by non-animal alternative testing initiatives. Predictive Analytics for Toxicology: Applications in Discovery Science provides a comprehensive overview of the application of predictive analytics in the field of toxicology, highlighting its role and applications in discovery science. This book addresses the challenges of accurately predicting high-level endpoints of toxicity and explores the use of computational and artificial intelligence research to automate predictive toxicology. It underscores the importance of predictive toxicology in proposing and explaining adverse outcomes resulting from human exposures to specific toxicants, especially when experimental and observational data on the toxicant are incomplete or unavailable. Key features: Includes a plain language description of predictive analytics in toxicology adding an overview of the wide range of applications Examines the science of prediction, computational models as an automated science and comprehensive discussions on concepts of machine learning Opens the hood on AI and its applications in toxicology Features coverage on how in silico toxicity predictions are translational science tools The book integrates strategies and practices of predictive toxicology and offers practical information that students and professionals of the toxicology, chemical, and pharmaceutical industries will find essential. It fulfills the expectations of student researchers seeking to learn predictive analytics in toxicology. This book will energize scientists to conduct predictive toxicology modeling using artificial intelligence and machine learning, and inspire students and seasoned scientists interested in automated science to pick up new research using predictive in silico models to evaluate chemical-induced toxicity. With its focus on practical applications and real-world examples, this book serves as a guide for navigating the complex issues and practices of discovery toxicology. It is an essential resource for those interested in computer-based methods in toxicology, providing valuable insights into the use of predictive analytics.
Download or read book A Comprehensive Guide to Toxicology in Preclinical Drug Development written by Ali S. Faqi and published by Academic Press. This book was released on 2012-11-02 with total page 904 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Comprehensive Guide to Toxicology in Preclinical Drug Development is designed for toxicologists who need a thorough understanding of the drug development process. This multi-contributed reference will provide a detailed picture of the complex and highly interrelated activities of preclinical toxicology in both small molecules and biologics --
Download or read book Predictive Toxicology in Drug Safety written by Jinghai J. Xu and published by Cambridge University Press. This book was released on 2010-09-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: According to the Institute of Medicine (IOM) and U.S. Food and Drug Administration (FDA), 'developing new scientific approaches to detecting, understanding, predicting and preventing adverse events' was a critical path to the future of drug safety. This book brings together a collection of state-of-the-art chapters, written by experts in the drug safety field. It provides information on the present knowledge of drug side effects and their mitigation strategy during drug discovery, gives guidance for risk assessment and promotes evidence-based toxicology. Each specific area of toxicology relevant for drug discovery is discussed in detail, including theory, experimental approaches and data interpretation supported by comprehensive up-to-date references. Many chapters provide fascinating case studies, which are of general interest for those who have basic science training and are interested in how chemicals interact with the human body.
Download or read book Computational Toxicology written by Bruce A. Fowler and published by Elsevier Inc. Chapters. This book was released on 2013-06-04 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Sustainable Green Catalytic Processes written by Mousumi Sen and published by John Wiley & Sons. This book was released on 2024-09-04 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: This groundbreaking book offers an in-depth description of sustainable green catalytic processes that have emerged as the means to empower the existing protocols with greener, sustainable, and environmentally benign versions that hold enormous potential in industry and society. Growing worldwide concerns about environmental pollution and global warming have directed the attention of scientists towards approaches for developing sustainable protocols, and the need for employing greener and more sustainable catalytic approaches that are environmentally greener and more eco-friendly than current ones. Green and sustainable catalysts are the one class of catalysts that possess higher selectivity and activity, efficient recovery from the reaction medium, recyclability, cost-effectiveness and are prepared using environmentally benign preparation techniques. The most potent instrument in organic synthesis, and the cornerstone of green chemistry, is catalysis which has broadened the possibilities for organic transformations in the direction of a sustainable future. The catalyst has been playing a vital role, from the improvement of reaction conditions to enhanced selectivity towards the intended product and a decrease in the creation of byproducts. The purpose of this book is to highlight the developments made towards designing new catalysts (homogeneous, heterogeneous, organocatalyst, nanocatalyst, photocatalyst, nanophotocatalyst, biocatalyst, nanobiocatalyst, metal catalyst etc,.) and present the advancements in the field of chemical synthesis using greener catalytic routes with far-reaching applications. The other environmentally friendly method is the enzymatic synthesis of organic molecules, which substitutes safe reagents for those that imitate the biosynthetic route to synthesize the desired organic molecules. With its ability to produce transformations that occasionally enable the reduction of steps in a synthetic route, biophotocatalysis has long been recognized as a green technology and key to creating environmentally friendly and sustainable chemistry. The employment of sustainable green processes on the most crucial reaction steps of the synthetic protocol satisfies contemporary needs for environmentally friendly operations during the creation of valuable chemicals. Readers will find the book: details new catalysts development designs (homo and heterogeneous); presents the advancement of organic synthesis using greener catalytic routes with far-reaching applications; elaborates on preparation techniques for green and sustainable catalysts that possess higher activity, efficient recovery, and cost-effectiveness; discusses how to epitomize a green approach towards the preparation of organic moieties via enzymatic synthesis; analyzes nano-catalysis with green-based reagents and solvents that allow producers to follow the fundamental pillars of the green economy; elucidates green chemistry’s principles and metrics of the chemical’s life cycle and design through disposal. Audience The core audiences for this book include scientists and engineers working in green chemistry, materials science, photocatalysts, biotechnology, nanotechnology, waste minimization, and sustainability. This book is an excellent resource for graduate students, R&D experts, and researchers in academic and industrial fields of chemical synthesis.
Download or read book Advances in Computational Toxicology written by Huixiao Hong and published by Springer. This book was released on 2019-05-21 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Green Toxicology written by Alexandra Maertens and published by Royal Society of Chemistry. This book was released on 2022-02-01 with total page 225 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green toxicology is an integral part of green chemistry. One of the key goals of green chemistry is to design less toxic chemicals. Therefore, an understanding of toxicology and hazard assessment is important for any chemist working in green chemistry, but toxicology is rarely part of most chemists' education. As a consequence, chemists lack the toxicological lens necessary to view chemicals in order to design safer substitutions. This book seeks to fill that gap and demonstrate how a basic understanding of toxicology, as well as the tools of in silico and in vitro toxicology, can be an integral part of green chemistry. R&D chemists, product stewards, and toxicologists who work in the field of sustainability, can all benefit from integrating green toxicology principles into their work. Topics include in silico tools for hazard assessment, toxicity testing, and lifecycle considerations, this book aims to act as a bridge between green toxicologists and green chemists.
Download or read book Regulatory Toxicology Third Edition written by Shayne C. Gad and published by CRC Press. This book was released on 2018-09-03 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: • Describes regulatory testing requirements for all the major classes of marketed products • Explains how to prepare required documents for mandated safety testing of product • Features new chapters addressing Safety Data Sheet Preparation and Regulatory Requirements for GMOs • Covers Safety Data Sheet Preparation, which has replaced the Material Safety Data Sheet system
