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Author: Kunal Roy
Publisher: Humana
ISBN: 9781071601525
Category : Medical
Languages : en
Pages : 830
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Book Description
This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.
Author: Kunal Roy
Publisher: Humana
ISBN: 9781071601525
Category : Medical
Languages : en
Pages : 830
Get Book Here
Book Description
This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.
Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 1926895134
Category : Science
Languages : en
Pages : 244
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Book Description
QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation of the effector-receptor binding degree potential, including the logistic type by employing a computational algebraic quantitative structure-activity relationship (QSAR) model called SPECTRAL-SAR. It aims to minimize the residual recorded activities in the experiments that study the enzymic, ionic liquid, antagonists, and allosteric inhibition interactions. The book covers: The classic QSAR approach The new SPECTRAL-SAR approach How to draw SPECTRAL-SAR maps for predicting ecotoxicological mechanisms for a given series of toxicants and single or multi-species in an open system Biological activity as related to chemical reactivity through associate descriptors This book will be very useful in advanced courses on computational ecotoxicology, drug design and interaction, methods in quantum and computational chemistry, chemical molding, chemical bonding, and others.
Author: Kunal Roy
Publisher: John Wiley & Sons
ISBN: 1119681596
Category : Science
Languages : de
Pages : 596
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Book Description
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.
Author: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 129
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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.
Author: Nuno F. Azevedo
Publisher:
ISBN: 9781071611173
Category : Cytology
Languages : en
Pages :
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Book Description
Author: Huixiao Hong
Publisher: Elsevier
ISBN: 044315340X
Category : Science
Languages : en
Pages : 566
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Book Description
QSAR in Safety Evaluation and Risk Assessment provides comprehensive coverage on QSAR methods, tools, data sources, and models focusing on applications in products safety evaluation and chemicals risk assessment. Organized into five parts, the book covers almost all aspects of QSAR modeling and application. Topics in the book include methods of QSAR, from both scientific and regulatory viewpoints; data sources available for facilitating QSAR models development; software tools for QSAR development; and QSAR models developed for assisting safety evaluation and risk assessment. Chapter contributors are authored by a lineup of active scientists in this field. The chapters not only provide professional level technical summarizations but also cover introductory descriptions for all aspects of QSAR for safety evaluation and risk assessment. - Provides comprehensive content about the QSAR techniques and models in facilitating the safety evaluation of drugs and consumer products and risk assesment of environmental chemicals - Includes some of the most cutting-edge methodologies such as deep learning and machine learning for QSAR - Offers detailed procedures of modeling and provides examples of each model's application in real practice
Author: C.J. van Leeuwen
Publisher: Springer Science & Business Media
ISBN: 9401585202
Category : Science
Languages : en
Pages : 386
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Book Description
In recent years many developments have taken place in promote co-operation between governments and other the field of risk assessment of chemicals. Many reports parties involved in chemical safety and to provide policy have been published by national authorities, industries guidance with emphasis on regional and subregional co and scientific researchers as well as by international bod operation. The Inter-Organization Programme for the ies such as the European Union, the Organization of Sound Management of Chemicals (IOMC) was estab Economic Cooperation and Development (OECD) and lished in 1995 and provides a mechanism for the six par the joint International Programme on Chemical Safety ticipating organizations (UNEP, ILO, FAO, UNIDO,WHO (IPCS) of the World Health Organization (WHO), the and OECD) to better co-ordinate policies and activities in International Labour Organization (lLO), and the United the field of chemical risk management. Nations Environment Programme (UNEP). The present book is an introduction to risk assessment of The development and international harmonization of risk chemicals. It contains basic background information on assessment methods is an important challenge. In sources, emissions, distribution and fate processes for Agenda 21 of the United Nations Conference on exposure estimation. It includes dose-effects estimation Environment and Development (UNCED), chapter 19 is for both human health related toxicology and ecotoxicol entirely devoted to the management of chemicals. For ogy as well as information on estimation methodologies. one of its recommendations, i. e.
Author: M. Nendza
Publisher: Springer Science & Business Media
ISBN: 1461558050
Category : Science
Languages : en
Pages : 279
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Book Description
Structure-Activity Relationships in Environmental Science is the first book of its kind that brings together information from a variety of sources into one document. It provides a comprehensive overview of the entire field of quantitative structure-activity relationships (QSARs) as well as being a reference for SAR experts. The book comprises three parts. Part One covers the theoretical background of structure-activity studies and Part Two deals with the practical applications of such methods in the environmental sciences. Part Three critically discusses SAR models with respect to their reliability and their aptness in environmental hazard and risk assessment. Recommendations are made as to which model to use and the case is presented for using QSARs in hazard assessment. The use of QSARs is becoming increasingly important since there is little experimental data available on environmentally relevant chemicals. Structure-Activity Relationships in Environmental Sciences will thus serve as an invaluable guide to both postgraduate and research scientists as well as professional ecologists.
Author: Kunal Roy
Publisher: Elsevier
ISBN: 0443186391
Category : Medical
Languages : en
Pages : 768
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Book Description
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. - Presents chemometrics, cheminformatics and machine learning methods under a single reference - Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design - Highlights special topics of computational drug design and available tools and databases
Author: Michael C. Newman
Publisher: CRC Press
ISBN: 1420005014
Category : Science
Languages : en
Pages : 882
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Book Description
A unique presentation that unifies the field, this book brings together concepts and information about contaminant effects at all levels of the biological hierarchy. Beginning at the biomolecular level, this book builds progressively toward a discussion of effects to the global biosphere. Emphasizing ecological components and fundamental paradigms, the authors strike a balance between the presentation of details relevant at each level and the integration of phenomena and processes among levels. A milestone in the field, the book is suitable for graduate courses, as well as a reference for professionals in the field.
