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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.

Advances in QSAR Modeling

Advances in QSAR Modeling Book
Author : Kunal Roy
Publisher : Springer
Release : 2017-05-22
ISBN : 3319568507
Language : En, Es, Fr & De

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Book Description :

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.

Agri Food Supply Chain Management Breakthroughs in Research and Practice

Agri Food Supply Chain Management  Breakthroughs in Research and Practice Book
Author : Management Association, Information Resources
Publisher : IGI Global
Release : 2016-09-27
ISBN : 1522516301
Language : En, Es, Fr & De

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Book Description :

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

Artificial Neural Network for Drug Design  Delivery and Disposition Book
Author : Munish Puri,Yashwant Pathak,Vijay Kumar Sutariya,Srinivas Tipparaju,Wilfrido Moreno
Publisher : Academic Press
Release : 2015-10-15
ISBN : 0128017449
Language : En, Es, Fr & De

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Book Description :

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

Health and Environmental Safety of Nanomaterials

Health and Environmental Safety of Nanomaterials Book
Author : James Njuguna,Krzysztof Pielichowski,Huijun Zhu
Publisher : Woodhead Publishing
Release : 2021-07-24
ISBN : 0128205105
Language : En, Es, Fr & De

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Book Description :

Health and Environmental Safety of Nanomaterials: Polymer Nanocomposites and other Materials Containing Nanoparticles, Second Edition updates on new developments in the field of nanomaterials safety, both at release and exposure. The book covers the advanced modeling approaches that are helping to elucidate nano-risks by addressing (quantitative) structure-activity relationships, the modeling of the interaction of nanoparticles with biological (macro) molecules, biochemical pathways and systems and/or the analysis of biomolecular signatures and the development of biomarkers suitable to characterize the impact of engineered nanoparticles. As numerous studies have been dedicated to the biophysical interactions of nanoparticles with the human body at the organ, cellular and molecular levels, this book helps readers understand where the research stands with regard to safety and environmental aspects. Focuses on the health and safety of polymer nanocomposites and other materials containing nanoparticles 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 bio-distribution in mammalian and plant systems and medical and environmental implications Focuses on the structure-activity relationships and modeling of the interaction of nanoparticles with biological molecules, biochemical pathways and systems

Drug Safety Evaluation

Drug Safety Evaluation Book
Author : Shayne Cox Gad
Publisher : John Wiley & Sons
Release : 2016-12-01
ISBN : 111909741X
Language : En, Es, Fr & De

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Book Description :

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

Computational Systems Pharmacology and Toxicology

Computational Systems Pharmacology and Toxicology Book
Author : Rudy J Richardson,Dale E Johnson
Publisher : Royal Society of Chemistry
Release : 2017-03-01
ISBN : 1782623736
Language : En, Es, Fr & De

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Book Description :

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.

Engineering Tools in the Beverage Industry

Engineering Tools in the Beverage Industry Book
Author : Alexandru Grumezescu,Alina-Maria Holban
Publisher : Woodhead Publishing
Release : 2019-02-08
ISBN : 0128156988
Language : En, Es, Fr & De

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Book Description :

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 Approaches for Identifying Drugs Against Alzheimer s Disease

Computational Approaches for Identifying Drugs Against Alzheimer s Disease Book
Author : Radha Mahendran,Suganya Jeyabaskar,Astral Gabriella Francis
Publisher : diplom.de
Release : 2017-03-23
ISBN : 3960676387
Language : En, Es, Fr & De

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Book Description :

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 Computational Toxicology

Advances in Computational Toxicology Book
Author : Huixiao Hong
Publisher : Springer
Release : 2019-05-21
ISBN : 3030164438
Language : En, Es, Fr & De

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Book Description :

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 Nanotoxicology

Computational Nanotoxicology Book
Author : Agnieszka Gajewicz,Tomasz Puzyn
Publisher : CRC Press
Release : 2019-11-13
ISBN : 1000680886
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 (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 Bioinformatics

Advances in Bioinformatics Book
Author : Vijai Singh,Ajay Kumar
Publisher : Springer Nature
Release : 2021-09-01
ISBN : 9813361913
Language : En, Es, Fr & De

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Book Description :

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.

Oncology Breakthroughs in Research and Practice

Oncology  Breakthroughs in Research and Practice Book
Author : Management Association, Information Resources
Publisher : IGI Global
Release : 2016-06-29
ISBN : 1522506381
Language : En, Es, Fr & De

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Book Description :

Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.

Antibacterial Drug Discovery to Combat MDR

Antibacterial Drug Discovery to Combat MDR Book
Author : Iqbal Ahmad,Shamim Ahmad,Kendra P. Rumbaugh
Publisher : Springer Nature
Release : 2019-11-09
ISBN : 9811398712
Language : En, Es, Fr & De

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Book Description :

This book compiles the latest information in the field of antibacterial discovery, especially with regard to the looming threat of multi-drug resistance. The respective chapters highlight the discovery of new antibacterial and anti-infective compounds derived from microbes, plants, and other natural sources. The potential applications of nanotechnology to the fields of antibacterial discovery and drug delivery are also discussed, and one section of the book is dedicated to the use of computational tools and metagenomics in antibiotic drug discovery. Techniques for efficient drug delivery are also covered. The book provides a comprehensive overview of the progress made in both antibacterial discovery and delivery, making it a valuable resource for academic researchers, as well as those working in the pharmaceutical industry.

Advances and Challenges in Organic Electronics

Advances and Challenges in Organic Electronics Book
Author : Frédéric Dumur,Fabrice Goubard
Publisher : MDPI
Release : 2021-09-03
ISBN : 3036502823
Language : En, Es, Fr & De

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Book Description :

Organic Electronics is a rapidly evolving multidisciplinary research field at the interface between Organic Chemistry and Physics. Organic Electronics is based on the use of the unique optical and electrical properties of π-conjugated materials that range from small molecules to polymers. The wide activity of researchers in Organic Electronics is testament to the fact that its potential is huge and its list of potential applications almost endless. Application of these electronic and optoelectronic devices range from Organic Field Effect Transistors (OFETs) to Organic Light Emitting Diodes (OLEDs) and Organic Solar Cells (OSCs), sensors, etc. We invited a series of colleagues to contribute to this Special Issue with respect to the aforementioned concepts and keywords. The goal for this Special Issue was to describe the recent developments of this rapidly advancing interdisciplinary research field. We thank all authors for their contributions.

Development of Solar Cells

Development of Solar Cells Book
Author : Juganta K. Roy,Supratik Kar,Jerzy Leszczynski
Publisher : Springer Nature
Release : 2021-05-12
ISBN : 3030694453
Language : En, Es, Fr & De

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Book Description :

This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practical examples. Compared to most existing books in the market, which usually analyze existing solar cell approaches this volume provides a more comprehensive view on the field. Thus, it offers an in-depth discussion of the basic concepts of solar cell design and their development, leading to higher power conversion efficiencies. The book will appeal to readers who are interested in both fundamental and application-oriented research while it will also be an excellent tool for graduates, researchers, and professionals working in the field of photovoltaics and solar cell systems.

Aggregation of Luminophores in Supramolecular Systems

Aggregation of Luminophores in Supramolecular Systems Book
Author : Neetu Tripathi,Manoj Kumar Goshisht
Publisher : CRC Press
Release : 2020-05-06
ISBN : 1000063356
Language : En, Es, Fr & De

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Book Description :

Supramolecular aggregation—driven by weak non-covalent interactions, such as van der Waals, π–π interactions, hydrogen bonding, and electrostatic—has been utilized to build sensing platforms with improved selectivity and sensitivity. Supramolecular aggregates, owing to cooperative interactions, higher sensitivity and selectivity, relatively weak and dynamic non-covalent interactions, and environmental adaptation, have achieved better sensing performance than that of molecular sensory systems that rely on sensors with delicate structures. Aggregation of Luminophores in Supramolecular System: From Mechanisms to Applications describes recent advances in supramolecular chemistry, in which the luminophores are almost non-luminescent in the molecular state, but become highly emissive in the aggregate state. These advances bring new opportunities and challenges for the development of supramolecular chemistry. The intermolecular non-covalent interactions have been considered to be the main driving forces for fabricating supramolecular systems with aggregating luminophores and have an important influence on the luminescence properties of the probes. Based on these unique properties, luminescent supramolecular aggregates have greatly promoted the development of novel materials for applications as sensors, bio-imaging agents, organic electronic devices, and in the field of drug delivery. Features:  Discussion of fundamental and interdisciplinary aspects of the aggregation in supramolecular systems.  Narration of intermolecular interactions and the photophysical phenomenon of aggregation in supramolecular systems.  Comparative discussion on recent developments in aggregation-induced quenching (AIQ) and aggregation-induced emission (AIE), and drawbacks of AIQ.  Description of the technological applications of aggregation as biological sensors, chemical sensors, organic electronic materials, and in the field of drug delivery.  A convenient format for checking formulas and definitions. This book surveys highlights of the progress made in the field of the aggregation of luminophores in supramolecular chemistry. It is hoped that the work will form a foundation (and indeed a motivation) for new workers in the area, as well as also being useful to experienced supramolecular chemists. It may also aid workers in the biological area to see Nature’s aggregation in a new light. Further, the approach employed has been designed to provide readable background material for use with graduates, senior undergraduates, research professionals, and industries.

Algorithms in Computational Biology

Algorithms in Computational Biology Book
Author : Anonim
Publisher : Springer Nature
Release : 2000
ISBN : 3030422666
Language : En, Es, Fr & De

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Book Description :

Download Algorithms in Computational Biology book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.