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
Author: Kunal Roy
Publisher: Academic Press
Release Date: 2015-03-03
Pages: 484
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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
Author: Marcelo Larramendy
Publisher: BoD – Books on Demand
Release Date: 2018-07-11
Pages: 122
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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
Author: Dastmalchi, Siavoush
Publisher: IGI Global
Release Date: 2016-05-03
Pages: 456
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

Advances In QSAR Modeling
Author: Kunal Roy
Publisher: Springer
Release Date: 2017-05-22
Pages: 555
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Computational Nanotoxicology
Author: Agnieszka Gajewicz
Publisher: CRC Press
Release Date: 2019-12-20
Pages: 552
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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).

Computational Toxicology
Author: Sean Ekins
Publisher: John Wiley & Sons
Release Date: 2007-07-27
Pages: 800
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

Three Dimensional QSAR
Author: Jean Pierre Doucet
Publisher: CRC Press
Release Date: 2010-12-17
Pages: 575
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

As a result of new statistical and mathematical approaches, improved visualization tools, and recognition by international regulatory groups, quantitative structure-activity relationships (QSARs) now play important roles in pharmacology for the design of new drugs as well as in toxicology and ecotoxicology for hazard identification and risk assessment. Providing up-to-date coverage of the field, Three Dimensional QSAR: Applications in Pharmacology and Toxicology presents the most recent QSAR methods and illustrates their scope, advantages, and limitations. Part I The first part of the book addresses CoMFA and related methods, such as CoMSIA, FLUFF, SOMFA. It also describes shape-, surface-, and volume-based approaches, including MSA, excluded volume, LIV, HASL, receptor surface model, COMPASS, and CoMSA. Part II Focusing on methods that use 3D information, the second part covers autocorrelation methods, such as GRIND; similarity-based methods, including similarity matrices and quantum similarity indices; and quantitative spectroscopic data–activity relationships. Some applications in data mining are also explored. Part III The third part deals with post-3D models. The authors discuss the adaptation of the receptor and simultaneous presence of several conformers or solvation mechanisms. Part IV The final part presents receptor-related approaches as well as docking and free energy calculations, which are treated at various levels. This part concerns the extensive sampling of phase space and approximate methods, such as linear interaction energy, Poisson–Boltzmann, and generalized Born models. A case study covering several parallel approaches is also developed. An appendix offers the basic principles of modeling and statistical tools routinely required in QSAR methodologies, including optimization methods, molecular mechanics and dynamics, multivariate analysis, nonlinear models, and evolutionary techniques. It provides newcomers with the concepts necessary to fully grasp the essentials of these methods and gives a basic grounding in their correct use. Illustrated with numerous examples and a color insert, this book supplies a clear overview of the strengths and weaknesses of 3D-QSAR approaches. It explains how these modern techniques can link the biological activity of chemicals to their structure, encompassing both their 2D structural formulae and 3D geometry.

Environmental Toxicology And Risk Assessment
Author: Jane Staveley Hughes
Publisher: ASTM International
Release Date: 1995
Pages: 413
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

Computational Toxicology
Author: Bruce A. Fowler
Publisher: Academic Press
Release Date: 2013-06-04
Pages: 274
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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

Quantitative Structure Activity Relationships In Drug Design  Predictive Toxicology  And Risk Assessment
Author: Roy, Kunal
Publisher: IGI Global
Release Date: 2015-02-28
Pages: 727
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

A Primer On QSAR QSPR Modeling
Author: Kunal Roy
Publisher: Springer
Release Date: 2015-04-11
Pages: 121
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

The Practical Applicability Of Toxicokinetic Models In The Risk Assessment Of Chemicals
Author: J. Krüse
Publisher: Springer Science & Business Media
Release Date: 2002-10-31
Pages: 194
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

In this conference a vast range of areas were treated in relation to toxicological modeling and risk assessment, such as occupational toxicology and biomonitoring, exposure to organic solvents and crop protection products, dose-response relations in carcinogenicity, regulatory toxicology, estimation of dermal penetration, uptake and disposition of organic chemicals in fish and the possibilities of in vitro methods in hazards and risk assessment and the extrapolation between animal and human species.

Computational Systems Pharmacology And Toxicology
Author: Rudy J Richardson
Publisher: Royal Society of Chemistry
Release Date: 2017-03-03
Pages: 347
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

Quantitative Structure Activity Relationship  QSAR  Models Of Mutagens And Carcinogens
Author: Romualdo Benigni
Publisher: CRC Press
Release Date: 2003-02-26
Pages: 304
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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
Author: Curtis D. Klaassen
Publisher: McGraw Hill Professional
Release Date: 2018-11-23
Pages: 1696
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

In Silico Toxicology
Author: Mark T. D. Cronin
Publisher: Royal Society of Chemistry
Release Date: 2010
Pages: 669
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

Dermal Absorption And Toxicity Assessment
Author: Michael S. Roberts
Publisher: CRC Press
Release Date: 2007-12-14
Pages: 704
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

The source Dermal Absorption and Toxicity Assessment supplies a state-of-the-art overview of the dermal absorption process, and is divided into six well organized sections. Written by internationally recognized experts in the field, this Second Edition is a complete revised and updated text, covering the wide range of methods used to assess skin ab

Safety Science Abstracts Journal
Author:
Publisher:
Release Date: 1985
Pages:
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

Computational Methods In Science And Engineering
Author: George Maroulis
Publisher: Amer Inst of Physics
Release Date: 2009-09-02
Pages: 966
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

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.

New Horizons In Predictive Toxicology
Author: Alan G. E. Wilson
Publisher: Royal Society of Chemistry
Release Date: 2011-11
Pages: 702
ISBN:
Available Language: English, Spanish, And French
EBOOK SYNOPSIS:

This thorough and up-to-date insight into predictive technologies considers what is on the horizon for safety prediction in human health.