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

Author : Kunal Roy
Publisher : Academic Press
ISBN 13 : 0128016337
Total Pages : 484 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by : Kunal Roy

Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

A Primer on QSAR/QSPR Modeling

Author : Kunal Roy
Publisher : Springer
ISBN 13 : 3319172816
Total Pages : 121 pages
Book Rating : 4.3/5 (191 download)

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Book Synopsis A Primer on QSAR/QSPR Modeling by : Kunal Roy

Download or read book A Primer on QSAR/QSPR Modeling written by Kunal Roy and published by Springer. This book was released on 2015-04-11 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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

Author : Roy, Kunal
Publisher : IGI Global
ISBN 13 : 1466681373
Total Pages : 727 pages
Book Rating : 4.4/5 (666 download)

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Book Synopsis Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment by : Roy, Kunal

Download or read book Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment written by Roy, Kunal and published by IGI Global. This book was released on 2015-02-28 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

QSAR in Safety Evaluation and Risk Assessment

Author : Huixiao Hong
Publisher : Elsevier
ISBN 13 : 044315340X
Total Pages : 566 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis QSAR in Safety Evaluation and Risk Assessment by : Huixiao Hong

Download or read book QSAR in Safety Evaluation and Risk Assessment written by Huixiao Hong and published by Elsevier. This book was released on 2023-08-12 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Genotoxicity

Author : Marcelo Larramendy
Publisher : BoD – Books on Demand
ISBN 13 : 1789234182
Total Pages : 124 pages
Book Rating : 4.7/5 (892 download)

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Book Synopsis Genotoxicity by : Marcelo Larramendy

Download or read book Genotoxicity written by Marcelo Larramendy and published by BoD – Books on Demand. This book was released on 2018-07-11 with total page 124 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Toxicology

Author : Sean Ekins
Publisher : John Wiley & Sons
ISBN 13 : 0470145889
Total Pages : 855 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Computational Toxicology by : Sean Ekins

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.

Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery

Author : Dastmalchi, Siavoush
Publisher : IGI Global
ISBN 13 : 1522501169
Total Pages : 456 pages
Book Rating : 4.5/5 (225 download)

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Book Synopsis Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery by : Dastmalchi, Siavoush

Download or read book Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery written by Dastmalchi, Siavoush and published by IGI Global. This book was released on 2016-05-03 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

New Avenues in Drug Discovery and Bioactive Natural Products

Author : Raja Chakraborty
Publisher : Bentham Science Publishers
ISBN 13 : 981513633X
Total Pages : 332 pages
Book Rating : 4.8/5 (151 download)

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Book Synopsis New Avenues in Drug Discovery and Bioactive Natural Products by : Raja Chakraborty

Download or read book New Avenues in Drug Discovery and Bioactive Natural Products written by Raja Chakraborty and published by Bentham Science Publishers. This book was released on 2023-08-01 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Avenues in Drug Discovery and Bioactive Natural Products is the second volume of the Natural Medicine book series. It is devoted to current research in drug discovery from natural sources. The volume features 13 chapters that cover modern analytical and scientific approaches. The book starts with chapters on advanced analytical and research techniques, such as genomic mining, quality control of herbal drugs, DNA fingerprinting, high-throughput screening, molecular docking and extraction techniques. The contributors provide a summary of challenges for researchers and commercial applications where possible. The book also features chapters dedicated to specific medicinal agents that target a disease (glycosides, SARS-CoV2 spike protein inhibitors, and andrographolides. The collection of important research topics in natural product chemistry aims to help the scholars and researchers in the scientific community that are involved in the extraction and development of new medicines.

Mass Spectrometry in Medicinal Chemistry

Author : Klaus Wanner
Publisher : John Wiley & Sons
ISBN 13 : 352761091X
Total Pages : 460 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Mass Spectrometry in Medicinal Chemistry by : Klaus Wanner

Download or read book Mass Spectrometry in Medicinal Chemistry written by Klaus Wanner and published by John Wiley & Sons. This book was released on 2007-06-27 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first overview of mass spectrometry-based pharmaceutical analysis is the key to improved high-throughput drug screening, rational drug design and analysis of multiple ligand-target interactions. The ready reference opens with a general introduction to the use of mass spectrometry in pharmaceutical screening, followed by a detailed description of recently developed analytical systems for use in the pharmaceutical laboratory. Applications range from simple binding assays to complex screens of biological activity and systems containing multiple targets or ligands -- all highly relevant techniques in the early stages in drug discovery, from target characterization to hit and lead finding.

Agri-Food Supply Chain Management: Breakthroughs in Research and Practice

Author : Management Association, Information Resources
Publisher : IGI Global
ISBN 13 : 1522516301
Total Pages : 528 pages
Book Rating : 4.5/5 (225 download)

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Book Synopsis Agri-Food Supply Chain Management: Breakthroughs in Research and Practice by : Management Association, Information Resources

Download or read book Agri-Food Supply Chain Management: Breakthroughs in Research and Practice written by Management Association, Information Resources and published by IGI Global. This book was released on 2016-09-27 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of a sustainable agricultural system is a critical concern for any nation in modern society. By implementing proper supply chain processes, available natural resources and food can be better utilized. Agri-Food Supply Chain Management: Breakthroughs in Research and Practice is a compendium of emerging perspectives on the development of an effective agricultural value chain and the optimization of supply chain management within the agriculture and food sectors. Highlighting theoretical frameworks, real-world applications, and future outlooks, this book is a primary reference source for professionals, students, practitioners, and managers actively involved in agricultural development.

Artificial Neural Network for Drug Design, Delivery and Disposition

Author : Munish Puri
Publisher : Academic Press
ISBN 13 : 0128017449
Total Pages : 440 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Artificial Neural Network for Drug Design, Delivery and Disposition by : Munish Puri

Download or read book Artificial Neural Network for Drug Design, Delivery and Disposition written by Munish Puri and published by Academic Press. This book was released on 2015-10-15 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Artificial Neural Network for Drug Design, Delivery and Disposition provides an in-depth look at the use of artificial neural networks (ANN) in pharmaceutical research. With its ability to learn and self-correct in a highly complex environment, this predictive tool has tremendous potential to help researchers more effectively design, develop, and deliver successful drugs. This book illustrates how to use ANN methodologies and models with the intent to treat diseases like breast cancer, cardiac disease, and more. It contains the latest cutting-edge research, an analysis of the benefits of ANN, and relevant industry examples. As such, this book is an essential resource for academic and industry researchers across the pharmaceutical and biomedical sciences. Written by leading academic and industry scientists who have contributed significantly to the field and are at the forefront of artificial neural network (ANN) research Focuses on ANN in drug design, discovery and delivery, as well as adopted methodologies and their applications to the treatment of various diseases and disorders Chapters cover important topics across the pharmaceutical process, such as ANN in structure-based drug design and the application of ANN in modern drug discovery Presents the future potential of ANN-based strategies in biomedical image analysis and much more

QSAR

Author : Hugo Kubinyi
Publisher : John Wiley & Sons
ISBN 13 : 3527616837
Total Pages : 252 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis QSAR by : Hugo Kubinyi

Download or read book QSAR written by Hugo Kubinyi and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

Computational Toxicology

Author : Sean Ekins
Publisher : John Wiley & Sons
ISBN 13 : 111928256X
Total Pages : 450 pages
Book Rating : 4.1/5 (192 download)

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Book Synopsis Computational Toxicology by : Sean Ekins

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: 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

Handbook of Research on Water Sciences and Society

Author : Vaseashta, Ashok
Publisher : IGI Global
ISBN 13 : 1799873579
Total Pages : 728 pages
Book Rating : 4.7/5 (998 download)

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Book Synopsis Handbook of Research on Water Sciences and Society by : Vaseashta, Ashok

Download or read book Handbook of Research on Water Sciences and Society written by Vaseashta, Ashok and published by IGI Global. This book was released on 2022-03-11 with total page 728 pages. Available in PDF, EPUB and Kindle. Book excerpt: Water supports three basic pillars of our life and survival: safety, security, and sustainability. Hence, it is extremely important to revisit the fundamental characteristics of water in order to discover additional information and the characteristics water has that will help uncover pathways to support the United Nations Sustainable Development Goals (UN SDG) to reduce inequality and make cities and human settlements more inclusive, safe, resilient, and sustainable. Clean water is a critical component to meet such goals. While the fundamental physical and chemical properties of water continue to reveal new aspects, it is critical that we review these properties in the context of several recent applications and by case studies. The Handbook of Research on Water Sciences and Society provides the basics of water science, ways to sense/detect and mitigate contaminants, several regional case studies, and societal aspects of water, including the human right to access water. The book serves as a comprehensive knowledge base on the latest fundamental and applied research and scientific innovations regarding the relationships between society and water resources, safe and sustainable use of water, watershed stewardship, industrial application, and public health awareness. Covering a wide range of topics, it is an ideal resource for researchers, professionals, policymakers, scientists, practitioners, instructors, and students.

Modeling Inhibitors of Matrix Metalloproteinases

Author : Tarun Jha
Publisher : CRC Press
ISBN 13 : 1003817653
Total Pages : 491 pages
Book Rating : 4.0/5 (38 download)

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Book Synopsis Modeling Inhibitors of Matrix Metalloproteinases by : Tarun Jha

Download or read book Modeling Inhibitors of Matrix Metalloproteinases written by Tarun Jha and published by CRC Press. This book was released on 2023-12-29 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: Matrix metalloproteinases (MMPs) have been established as promising biomolecular targets for novel drug design and discovery against numerous major disease conditions including various cancers, cardiovascular, neurodegenerative, inflammatory diseases, and more. This book covers various modern molecular modeling methodologies particularly related to MMP inhibitors. Included in the text are descriptions of ligand-based drug designing and structure-based drug designing modeling strategies for designing potential and target specific or selective MMPIs. This book will benefit those who are looking for an in-depth text on the design and discovery processes of novel and selective MMPIs. Features Describes modeling strategies applied to MMPs Elaborates on the designing strategies of MMPs specifically Includes in-depth analyses of related case studies Acts as a guide for medicinal chemists, not only from pharmaceutical industries, but also from academia Covers various modern molecular modeling methodologies, particularly related to MMPIs

Chemometrics and Cheminformatics in Aquatic Toxicology

Author : Kunal Roy
Publisher : John Wiley & Sons
ISBN 13 : 1119681596
Total Pages : 596 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Chemometrics and Cheminformatics in Aquatic Toxicology by : Kunal Roy

Download or read book Chemometrics and Cheminformatics in Aquatic Toxicology written by Kunal Roy and published by John Wiley & Sons. This book was released on 2022-01-06 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Drug Safety Evaluation

Author : Shayne Cox Gad
Publisher : John Wiley & Sons
ISBN 13 : 111909741X
Total Pages : 918 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Drug Safety Evaluation by : Shayne Cox Gad

Download or read book Drug Safety Evaluation written by Shayne Cox Gad and published by John Wiley & Sons. This book was released on 2016-12-01 with total page 918 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical guide presents a road map for safety assessment as an integral part of the development of new drugs and therapeutics. Helps readers solve scientific, technical, and regulatory issues in preclinical safety assessment and early clinical drug development Explains scientific and philosophical bases for evaluation of specific concerns – including local tissue tolerance, target organ toxicity and carcinogenicity, developmental toxicity, immunogenicity, and immunotoxicity Covers the development of new small and large molecules, generics, 505(b)(2) route NDAs, and biosimilars Revises material to reflect new drug products (small synthetic, large proteins and cells, and tissues), harmonized global and national regulations, and new technologies for safety evaluation Adds almost 20% new and thoroughly updates existing content from the last edition