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Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment

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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book
Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Academic Press
Release : 2015-03-03
ISBN : 0128016337
Language : En, Es, Fr & De

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Book Description :

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Genotoxicity

Genotoxicity Book
Author : Marcelo Larramendy,Sonia Soloneski
Publisher : BoD – Books on Demand
Release : 2018-07-11
ISBN : 1789234182
Language : En, Es, Fr & De

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Book Description :

This book is designed to provide an overview of the different genotoxicants and their effects on living organisms, including humans. The contributions made by the specialists in this field of research are gratefully acknowledged. We hope that the information presented in this book will meet the expectations and needs of all those interested in the different aspects of the genotoxicity field. The publication of this book is of great importance to those scientists, pharmacologists, physicians and veterinarians, as well as engineers, teachers, graduate students and administrators of environmental programmes, who make use of these investigations to understand both the basic and applied genotoxic aspects of known and new xenobiotics, and to guide them in their future investigations.

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery Book
Author : Dastmalchi, Siavoush
Publisher : IGI Global
Release : 2016-05-03
ISBN : 1522501169
Language : En, Es, Fr & De

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Book Description :

The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.

Computational Nanotoxicology

Computational Nanotoxicology Book
Author : Agnieszka Gajewicz,Tomasz Puzyn
Publisher : CRC Press
Release : 2019-12-20
ISBN : 1000681424
Language : En, Es, Fr & De

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Book Description :

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials 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 engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. The book focuses on methodology. Among various in silico techniques, special attention is given to (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).

Quantitative Structure Activity Relationships in Drug Design Predictive Toxicology and Risk Assessment

Quantitative Structure Activity Relationships in Drug Design  Predictive Toxicology  and Risk Assessment Book
Author : Roy, Kunal
Publisher : IGI Global
Release : 2015-02-28
ISBN : 1466681373
Language : En, Es, Fr & De

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Book Description :

Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Computational Toxicology

Computational Toxicology Book
Author : Sean Ekins
Publisher : John Wiley & Sons
Release : 2007-07-27
ISBN : 9780470145883
Language : En, Es, Fr & De

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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.

Computational Toxicology

Computational Toxicology Book
Author : Bruce A. Fowler
Publisher : Academic Press
Release : 2013-06-04
ISBN : 012396508X
Language : En, Es, Fr & De

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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

A Primer on QSAR QSPR Modeling

A Primer on QSAR QSPR Modeling Book
Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Springer
Release : 2015-04-11
ISBN : 3319172816
Language : En, Es, Fr & De

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Book Description :

This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Three Dimensional QSAR

Three Dimensional QSAR Book
Author : Jean Pierre Doucet,Annick Panaye
Publisher : QSAR in Environmental and Health Sciences
Release : 2019-10-21
ISBN : 9780367383169
Language : En, Es, Fr & De

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Book Description :

"Experiencing rapid growth over the last 15 years, quantitative structure-activity relationships (QSAR) continue to evolve quickly with an explosion of new tools and techniques. These techniques now play an increasing role in drug design and chemical risk assessment. New molecular descriptors based on three-dimensional structures incorporate a range of classical approaches, including regression and PLS analysis, as well as new nonlinear approaches, such as neural networks and support vector machines. Three-Dimensional QSAR addresses the scope and limitations of different modeling techniques using case studies from pharmacology, toxicology, and ecotoxicology to demonstrate the utility of each technique"--Provided by publisher.

Quantitative Structure Activity Relationship QSAR Models of Mutagens and Carcinogens

Quantitative Structure Activity Relationship  QSAR  Models of Mutagens and Carcinogens Book
Author : Romualdo Benigni
Publisher : CRC Press
Release : 2003-02-26
ISBN : 9780203010822
Language : En, Es, Fr & De

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Book Description :

Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

Casarett Doull s Toxicology The Basic Science of Poisons Ninth Edition

Casarett   Doull s Toxicology  The Basic Science of Poisons  Ninth Edition Book
Author : Curtis D. Klaassen
Publisher : McGraw Hill Professional
Release : 2018-11-23
ISBN : 1259863751
Language : En, Es, Fr & De

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Book Description :

Toxicology’s gold-standard text - completely updated to reflect the latest breakthroughs and discoveries Casarett & Doull’s Toxicology: The Basic Science of Poisons, Ninth Edition equips you with an unsurpassed understanding of modern toxicology, including the key principles, concepts, mechanisms, chemical-specific toxicity, and modes of thought that are the foundation of the discipline. This trusted classic not only delivers a comprehensive review of the essential components of toxicology, it offers the most up-to-date, revealing, and in-depth look at the systemic responses of toxic substance available anywhere. Casarett & Doull’s Toxicology: The Basic Science of Poisons, Ninth Edition is logically divided into seven sections:•General Principles of Toxicology•Disposition of Toxicants•Non-Organ Directed Toxicity•Target Organ Toxicity•Toxic Agents•Environmental Toxicology•Applications of Toxicology Many new contributors capture the progress made in toxicology over the past few years:This edition is markedly updated from the previous edition, with more than one-third of the chapters authored by scientists who have not made previous contributions to the book. Sharing their expertise, they deliver dynamic new coverage of the importance of apoptosis, autophagy, cytokines, growth factors, oncogenes, cell cycling, receptors, gene regulation, protective mechanisms, repair mechanisms, transcription factors, signaling pathways, transgenic mice, knock-out mice, humanized mice, polymorphisms, microarray technology, second-generation sequencing, genomics, proteomics, epigenetics, exposome, microbiota, read across, adverse outcome pathways, high-content screening, computational toxicology, innovative test methods, and organ-on-a-chip in understanding the mechanisms of toxicity and the regulation of chemicals. A true “essential”If you are in need of an up-to-date, all-in-one overview of the biomedical and environmental aspects of toxicology - written by experts, and presented in full color, your search ends here.

Environmental Toxicology and Chemistry

Environmental Toxicology and Chemistry Book
Author : Anonim
Publisher : Unknown
Release : 2006
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Environmental Toxicology and Chemistry book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Casarett Doull s Toxicology The Basic Science of Poisons Eighth Edition

Casarett   Doull s Toxicology  The Basic Science of Poisons  Eighth Edition Book
Author : Curtis Klaassen
Publisher : McGraw Hill Professional
Release : 2013-04-25
ISBN : 0071769226
Language : En, Es, Fr & De

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Book Description :

The most trusted all-in-one overview of the biomedical and environmental aspects of toxicology--NOW more complete, up-to-date, and in full color The world's leading and most authoritative textbook on poisons has more to offer students,toxicologists, and pharmacologists than ever before. Now in full color, and thoroughly revised, the eighth edition of Casarett & Doull's TOXICOLOGY: The Basic Science of Poisons not only delivers a comprehensive review of the essential components of toxicology, it offers the most up-to-date, revealing, and in-depth look at the systemic responses of toxic substance available anywhere. Combined with the latest thinking by the field's foremost scholars plus solid coverage of general principles, modes of action, and chemical-specific toxicity, this landmark text continues to set the standard for toxicology references. NEW to the Eighth Edition FULL-COLOR design to allow for a clearer interpretation of the basic components of toxicology featured throughout the text EXPANDED tables, illustrations, and other visuals are updated with state-of-the-art standards that makes this edition even more current and relevant DVD with image bank features all tables and illustrations from the text in presentation-ready format NEW CHAPTERS include "Toxic Effects of Calories" and "Toxic Effects of Nanoparticles"

Casarett Doull s Toxicology The Basic Science of Poisons Eighth Edition

Casarett   Doull s Toxicology  The Basic Science of Poisons  Eighth Edition Book
Author : Louis J. Casarett,John Doull
Publisher : McGraw Hill Professional
Release : 2013-06-19
ISBN : 0071769234
Language : En, Es, Fr & De

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Book Description :

Casarett and Doull's has set the standard for toxicology reference texts for years, and is the market leading title to this day. It serves the general toxicology market, and is to the field what Goodman and Gilman is to pharmacology. The books are often purchased together, and form a knock-out punch along with our DiPiro textbook; combined, these three titles produce millions of dollars in revenue and more than 100,000 in unit sales. Casarett & Doull's is, in other words, one part of a triad that forms the best pharmacology/pharmacy/toxicology collection in all of medical publishing

Safety Science Abstracts Journal

Safety Science Abstracts Journal Book
Author : Anonim
Publisher : Unknown
Release : 1985
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Safety Science Abstracts Journal book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Directory of Graduate Research

Directory of Graduate Research Book
Author : Anonim
Publisher : Unknown
Release : 2001
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.

Globally Harmonized System of Classification and Labelling of Chemicals GHS

Globally Harmonized System of Classification and Labelling of Chemicals  GHS   Book
Author : Anonim
Publisher : United Nations Publications
Release : 2007
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The Globally Harmonized System of Classification and Labelling of Chemicals (GHS) covers all hazardous chemicals and has been developed through co-operation between the International Labour Office (ILO), the Organisation for Economic Co-operation and Development (OECD) and the United Nations on the basis of a mandate given in Agenda 21 by the 1992 United Nations Conference on Environment and Development (UNCED) in Rio de Janeiro. While national or regional Governments are the primary audiences for this document, it also contains sufficient context and guidance for those in industry who will ultimately be implementing the requirements which have been adopted. This edition includes revisions relating to classification and labelling, and new provisions for aspiration hazards and new guidance on the use of precautionary statements and pictograms and on the preparation of safety data sheets.

Computational Methods in Science and Engineering

Computational Methods in Science and Engineering Book
Author : George Maroulis,Theodore E. Simos
Publisher : Amer Inst of Physics
Release : 2009-09-02
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The aim of ICCMSE 2008 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers are all the scientists with interest in: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modelling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.

In Silico Toxicology

In Silico Toxicology Book
Author : Mark T. D. Cronin,Judith C. Madden
Publisher : Royal Society of Chemistry
Release : 2010
ISBN : 1849730040
Language : En, Es, Fr & De

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Book Description :

In silico methods to predict toxicity are becoming increasingly important, particularly in light of European legislation such as Reach and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. The objective of In Silico Toxicology: Principles and Applications is to enable the reader to develop new, and use existing, in silico methods to predict the toxicity and fate of chemicals. It develops the theme in a logical sequence leading the use through the retrieval, and assessment of quality, of toxicological data and information; the calculation of descriptors and properties; the basis of statistical techniques for quantitative structure-activity relationships (QSARS); the interpretation and validation of models for regulatory use; the mechanistic basis to modelling; as well as chemical grouping approaches and application of the models for risk assessment. The book also addresses other aspects of in silico toxicology including how to predict both external and internal exposure and the role of in silico approaches in integrated testing strategies. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book is relevant to toxicologists and modellers using in silico toxicological approaches to perform risk assessment for regulatory purposes and product development. Series Editors: D Anderson, University of Bradford, Uk MD Waters, ILS, N Carolina, USA TC Marrs, Edentox Associates, Kent, UK The field of toxicological research is continually expanding and diversifying driven by the need to understand the human and ecological risks of exposure to chemicals and other toxicants. This series is devoted to coverage of modern toxicology and assessment of risk and is responding to the resurgence in interest in the of scientific investigation.

Comprehensive medicinal chemistry II

Comprehensive medicinal chemistry II Book
Author : John B. Taylor,D. J. Triggle
Publisher : Elsevier Science Ltd
Release : 2007
ISBN : 9780080445137
Language : En, Es, Fr & De

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Book Description :

The first edition of Comprehensive Medicinal Chemistry was published in 1990 and very well received. Comprehensive Medicinal Chemistry II is much more than a simple updating of the contents of the first edition. Completely revised and expanded, this new edition has been refocused to reflect the significant developments and changes over the past decade in genomics, proteomics, bioinformatics, combinatorial chemistry, high-throughput screening and pharmacology, and more. The content comprises the most up-to-date, authoritative and comprehensive reference text on contemporary medicinal chemistry and drug research, covering major therapeutic classes and targets, research strategy and organisation, high-throughput technologies, computer-assisted design, ADME and selected case histories. It is this coverage of the strategy, technologies, principles and applications of medicinal chemistry in a single work that will make Comprehensive Medicinal Chemistry II a unique work of reference and a single point of entry to the literature for pharmaceutical and biotechnology scientists of all disciplines and for many industry executives as well.Comprehensive Medicinal Chemistry II will be available online in 2007 via the proven platform ScienceDirect providing the user with enhanced features such as cross-referencing and dynamic linking. * Comprehensively reviews - for the first time in one single work - the strategies, technologies, principles and applications of modern medicinal chemistry * Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets * Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs