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

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


  • Author : Kunal Roy
  • Publisher : Academic Press
  • Release Date : 2015-03-03
  • Genre: Medical
  • Pages : 484
  • ISBN 10 : 9780128016336

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

Genotoxicity Book

Genotoxicity


  • Author : Marcelo Larramendy
  • Publisher : BoD – Books on Demand
  • Release Date : 2018-07-11
  • Genre: Medical
  • Pages : 122
  • ISBN 10 : 9781789234183

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Genotoxicity 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.

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


  • Author : Dastmalchi, Siavoush
  • Publisher : IGI Global
  • Release Date : 2016-05-03
  • Genre: Medical
  • Pages : 456
  • ISBN 10 : 9781522501169

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

In Silico Chemistry and Biology Book

In Silico Chemistry and Biology


  • Author : Girish Kumar Gupta
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release Date : 2022-05-09
  • Genre: Science
  • Pages : 210
  • ISBN 10 : 9783110493955

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In Silico Chemistry and Biology Excerpt :

In Silico Chemistry and Biology: Current and Future Prospects provides a compact overview on recent advances in this highly dynamic branch of chemistry. Various methods of protein modelling and computer-assisted drug design are presented, including fragment- and ligand-based approaches. Many successful practical applications of these techniques are demonstrated. The authors also look to the future and describe the main challenges of the field.

Chemometrics and Cheminformatics in Aquatic Toxicology Book

Chemometrics and Cheminformatics in Aquatic Toxicology


  • Author : Kunal Roy
  • Publisher : John Wiley & Sons
  • Release Date : 2021-12-01
  • Genre: Science
  • Pages : 592
  • ISBN 10 : 9781119681601

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Chemometrics and Cheminformatics in Aquatic Toxicology Excerpt :

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.

Health and Environmental Safety of Nanomaterials Book

Health and Environmental Safety of Nanomaterials


  • Author : James Njuguna
  • Publisher : Woodhead Publishing
  • Release Date : 2021-07-24
  • Genre: Technology & Engineering
  • Pages : 534
  • ISBN 10 : 9780128205105

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Health and Environmental Safety of Nanomaterials Excerpt :

The first edition of Health and Environmental Safety of Nanomaterials: Polymer Nanocomposites and Other Materials Containing Nanoparticles was published in 2014, but since that time, new developments in the field of nanomaterials safety have emerged, both at release and exposure, along with the expanding applications of the nanomaterials side. Numerous studies have been dedicated to the issue of biophysical interactions of nanoparticles with the human body at the organ, cellular, and molecular levels. In this second edition, all the chapters have been brought fully up to date. There are also four brand new chapters on the biophysical interaction of nanoparticles with the human body; advanced modeling approaches to help elucidate the nanorisks; safety measures at work with nanoparticles; and the health and environmental risks of graphene. It provides key knowledge and information needs for all those who are working in the research and development sector and need to learn more about the safety of nanomaterials. • Focuses on the health and safety of polymer nanocomposites and other materials containing nanoparticles, as well as their medical and environmental implications • Discusses the fundamental nature of various biophysical interactions of nanoparticles with the human body • Looks at the physico-chemistry of nanoparticles and their uptake, translocation, transformation, transport, and biodistribution in mammalian and plant systems • Presents the structure–activity relationships and modeling of the interactions of nanoparticles with biological molecules, biochemical pathways, analysis of biomolecular signatures, and the development of biomarkers.

Artificial Neural Network for Drug Design  Delivery and Disposition Book

Artificial Neural Network for Drug Design Delivery and Disposition


  • Author : Munish Puri
  • Publisher : Academic Press
  • Release Date : 2015-10-15
  • Genre: Medical
  • Pages : 440
  • ISBN 10 : 9780128017449

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Artificial Neural Network for Drug Design Delivery and Disposition 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

Agri Food Supply Chain Management  Breakthroughs in Research and Practice Book

Agri Food Supply Chain Management Breakthroughs in Research and Practice


  • Author : Management Association, Information Resources
  • Publisher : IGI Global
  • Release Date : 2016-09-27
  • Genre: Business & Economics
  • Pages : 528
  • ISBN 10 : 9781522516309

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Agri Food Supply Chain Management Breakthroughs in Research and Practice 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.

Computational Systems Pharmacology and Toxicology Book

Computational Systems Pharmacology and Toxicology


  • Author : Rudy J Richardson
  • Publisher : Royal Society of Chemistry
  • Release Date : 2017-03-01
  • Genre: Science
  • Pages : 332
  • ISBN 10 : 9781782623731

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Computational Systems Pharmacology and Toxicology Excerpt :

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.

Drug Safety Evaluation Book

Drug Safety Evaluation


  • Author : Shayne Cox Gad
  • Publisher : John Wiley & Sons
  • Release Date : 2016-11-07
  • Genre: Medical
  • Pages : 920
  • ISBN 10 : 9781119097396

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Drug Safety Evaluation 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

Engineering Tools in the Beverage Industry Book

Engineering Tools in the Beverage Industry


  • Author : Alexandru Grumezescu
  • Publisher : Woodhead Publishing
  • Release Date : 2019-02-08
  • Genre: Technology & Engineering
  • Pages : 504
  • ISBN 10 : 9780128156988

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Engineering Tools in the Beverage Industry Excerpt :

Engineering Tools in the Beverage Industry, Volume Three in The Science of Beverages series, is an invaluable resource for anyone in the beverages field who is involved with quality assurance, lab analysis, and the safety of beverage products. The book offers updates on the latest techniques and applications, including extraction, biochemical isotope analysis, metabolomics, microfiltration, and encapsulation. Users will find this book to be an excellent resource for industrial research in an ever-changing field. Provides practical tools and techniques for research and development in beverages. Offers analysis strategies for beverage quality evaluation. Presents analytical methods for ingredient authenticity.

Computational Nanotoxicology Book

Computational Nanotoxicology


  • Author : Agnieszka Gajewicz
  • Publisher : CRC Press
  • Release Date : 2019-11-13
  • Genre: Medical
  • Pages : 552
  • ISBN 10 : 9781000680881

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Computational Nanotoxicology Excerpt :

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) 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 ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (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). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies recent trends in the validation of computational methods, and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges in the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling for nanotoxicology.

Advances in Computational Toxicology Book

Advances in Computational Toxicology


  • Author : Huixiao Hong
  • Publisher : Springer
  • Release Date : 2019-05-21
  • Genre: Science
  • Pages : 412
  • ISBN 10 : 9783030164430

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Advances in Computational Toxicology Excerpt :

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.

Computational Approaches for Identifying Drugs Against Alzheimer s Disease Book

Computational Approaches for Identifying Drugs Against Alzheimer s Disease


  • Author : Radha Mahendran
  • Publisher : diplom.de
  • Release Date : 2017-03-23
  • Genre: Medical
  • Pages : 68
  • ISBN 10 : 9783960676386

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Computational Approaches for Identifying Drugs Against Alzheimer s Disease Excerpt :

Alzheimer’s disease is the most common form of dementia which is incurable. Although some kinds of memory loss are normal during aging, these are not severe enough to interfere with the level of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer’s disease. Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore the inhibitory mechanism, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on these analogues were performed. Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activities but also with other physicochemical properties, which has therefore been termed quantitative structure-property relationship (QSPR). In this study, 3D QSAR and pharmacophore mapping studies were carried out using Accelrys Discovery Studio 2.1. The best nine drugs were selected from the 16 ligands and pharmacophore features were generated.

Advances in Bioinformatics Book

Advances in Bioinformatics


  • Author : Vijai Singh
  • Publisher : Springer Nature
  • Release Date : 2021-07-31
  • Genre: Science
  • Pages : 446
  • ISBN 10 : 9789813361911

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Advances in Bioinformatics Excerpt :

This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development. It covers tools, data mining and analysis, protein analysis, computational vaccine, and drug design. Covering cheminformatics, computational evolutionary biology and the role of next-generation sequencing and neural network analysis, it also discusses the use of bioinformatics tools in the development of precision medicine. This book offers a valuable source of information for not only beginners in bioinformatics, but also for students, researchers, scientists, clinicians, practitioners, policymakers, and stakeholders who are interested in harnessing the potential of bioinformatics in many areas.