Author: Jaffar KisituPublisher:
ISBN:
Category :
Languages : en
Pages : 0
Book Description
Novel Approaches in Predicting Chemical Toxicity Using Computational Methods
Author: Jaffar KisituComputational Toxicology
Author: Sean EkinsPublisher: Wiley-Interscience
ISBN: 9780470049624
Category : Science
Languages : en
Pages : 0
Book Description
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.
In Silico Toxicology
Author: Mark T. D. CroninPublisher: Royal Society of Chemistry
ISBN: 1849730040
Category : Medical
Languages : en
Pages : 689
Book Description
This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.
Application of Modern Toxicology Approaches for Predicting Acute Toxicity for Chemical Defense
Author: National Academies of Sciences, Engineering, and MedicinePublisher: National Academies Press
ISBN: 0309376696
Category : Nature
Languages : en
Pages : 134
Book Description
The US Department of Defense (DOD) is faced with an overwhelming task in evaluating chemicals that could potentially pose a threat to its deployed personnel. There are over 84,000 registered chemicals, and testing them with traditional toxicity-testing methods is not feasible in terms of time or money. In recent years, there has been a concerted effort to develop new approaches to toxicity testing that incorporate advances in systems biology, toxicogenomics, bioinformatics, and computational toxicology. Given the advances, DOD asked the National Research Council to determine how DOD could use modern approaches for predicting chemical toxicity in its efforts to prevent debilitating, acute exposures to deployed personnel. This report provides an overall conceptual approach that DOD could use to develop a predictive toxicology system. Application of Modern Toxicology Approaches for Predicting Acute Toxicity for Chemical Defense reviews the current state of computational and high-throughput approaches for predicting acute toxicity and suggests methods for integrating data and predictions. This report concludes with lessons learned from current high-throughput screening programs and suggests some initial steps for DOD investment.
Advances in Computational Toxicology
Author: Huixiao HongPublisher: Springer
ISBN: 3030164438
Category : Science
Languages : en
Pages : 412
Book Description
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.
Novel Computational Approaches Using Biotechnology Information for Chemical Toxicity Prediction
Author: Publisher:
ISBN:
Category :
Languages : en
Pages : 38
Book Description
This report results from a contract tasking Lhasa Limited as follows. The contractor will investigate techniques to apply computational methodologies and biotechnology database information to predicting the possible toxicity of chemicals. The goal is to combine available information on chemical structures and biotoxicity to predict toxicity of a chemical from its structure. Routes of entry into the body, organs and systems affected, biological half life, modes of inactivation, and dose-response relationships will be part of the prediction. In addition, the contractor's system will provide "missing data" flags. As such, the system will indicate what information, if provided, would allow a more accurate prediction to be established. The method can be used to predict effects of foreseeable industrial and environmental chemicals as well as unforeseen exposures during military operations.
Computational Toxicology
Author: Sean EkinsPublisher: John Wiley & Sons
ISBN: 111928256X
Category : Science
Languages : de
Pages : 450
Book Description
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
Author: Bruce A. FowlerPublisher: Academic Press
ISBN: 012396508X
Category : Computers
Languages : en
Pages : 274
Book Description
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
Big Data in Predictive Toxicology
Author: Daniel NeaguPublisher: Royal Society of Chemistry
ISBN: 1839160829
Category : Medical
Languages : en
Pages : 289
Book Description
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.
Chemical Toxicity Prediction
Author: Mark CroninPublisher: Royal Society of Chemistry
ISBN: 1849734402
Category : Science
Languages : en
Pages : 288
Book Description
The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the methods to group compounds (structural analogues and / or similarity, mechanism of action) and the tools to achieve this. The approaches to perform read-across within a chemical category are also described. Chemical Toxicity Prediction provides concise practical guidance for those wishing to apply these methods (in risk / hazard assessment) and will be illustrated with case studies. This is the first book that addresses the concept of category formation and read-across for toxicity prediction specifically. This topic has really taken off in the past few years due to concerns over dealing with the REACH legislation and also due to the availability of the OECD (Q)SAR Toolbox. Much (lengthy and complex) guidance is available on category formation e.g. from the OECD and, to a lesser extent, the European Chemicals Agency but there is no one single source of information that covers all techniques in a concise user-friendly format.