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Topological Indices And Related Descriptors In Qsar And Qspr
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Book Synopsis Topological Indices and Related Descriptors in QSAR and QSPR by : James Devillers
Download or read book Topological Indices and Related Descriptors in QSAR and QSPR written by James Devillers and published by CRC Press. This book was released on 2000-03-09 with total page 822 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topological Indices and Related Descriptors in QSAR and QSPR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
Book Synopsis Topological Indices and Related Descriptors in QSAR and QSPAR by : James Devillers
Download or read book Topological Indices and Related Descriptors in QSAR and QSPAR written by James Devillers and published by CRC Press. This book was released on 2000-03-09 with total page 826 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
Book Synopsis Molecular Descriptors in QSAR/QSPR by : Mati Karelson
Download or read book Molecular Descriptors in QSAR/QSPR written by Mati Karelson and published by Wiley-Interscience. This book was released on 2000-02-24 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. This book describes the equations known as QSAR (quantitative structure-activity relationships) and QSPR (quantitative structure-property relationships), showing how they can be used productively in a wide range of industries.
Book Synopsis Handbook of Molecular Descriptors by : Roberto Todeschini
Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
Book Synopsis Molecular Structure Description by : Lemont Burwell Kier
Download or read book Molecular Structure Description written by Lemont Burwell Kier and published by . This book was released on 1999 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electrotopological state is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-State index facilitates the development of a structure - activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-State index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-State indices for molecules, while examples in the book illustrate strategies that can be used in drug research.
Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini
Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Book Synopsis Advances in QSAR Modeling by : Kunal Roy
Download or read book Advances in QSAR Modeling written by Kunal Roy and published by Springer. This book was released on 2017-05-22 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Topology by : Mircea V. Diudea
Download or read book Molecular Topology written by Mircea V. Diudea and published by Nova Biomedical Books. This book was released on 2001 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most, yet not all, chemical substances consist of molecules. The fact that molecules have a 'structure' is known since the middle of the 19th century. Since then, one of the principal goals of chemistry is to establish the relationships between the chemical and physical properties of substance and the structure of the corresponding molecules. Countless results along these lines have been obtained along these lines and presented in different publications in this field. One group uses so-called topological indices. About 20 years ago, there were dozens of topological indices, but only a few with noteworthy chemical applications. Over time, their numbers have increased enormously. At this moment here is no theory that could serve as a reliable guide for solving this problem. This book is aimed at giving a reasonable comprehensive survey of the present, fin de siècle, state of art theory and practice of topological indices.
Book Synopsis Statistical Modelling of Molecular Descriptors in QSAR/QSPR by : Matthias Dehmer
Download or read book Statistical Modelling of Molecular Descriptors in QSAR/QSPR written by Matthias Dehmer and published by John Wiley & Sons. This book was released on 2012-09-13 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.
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 129 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.
Book Synopsis Molecular Drug Properties by : Raimund Mannhold
Download or read book Molecular Drug Properties written by Raimund Mannhold and published by John Wiley & Sons. This book was released on 2008-06-25 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.
Book Synopsis In Silico Toxicology by : Mark T. D. Cronin
Download or read book In Silico Toxicology written by Mark T. D. Cronin and published by Royal Society of Chemistry. This book was released on 2010 with total page 689 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.
Book Synopsis New Frontiers in Nanochemistry: Concepts, Theories, and Trends by : Mihai V. Putz
Download or read book New Frontiers in Nanochemistry: Concepts, Theories, and Trends written by Mihai V. Putz and published by CRC Press. This book was released on 2020-05-06 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Frontiers in Nanochemistry: Concepts, Theories, and Trends, Volume 2: Topological Nanochemistry is the second of the new three-volume set that explains and explores the important basic and advanced modern concepts in multidisciplinary chemistry. Under the broad expertise of the editor, this second volume explores the rich research areas of nanochemistry with a specific focus on the design and control of nanotechnology by structural and reactive topology. The objective of this particular volume is to emphasize the application of nanochemistry. With 46 entries from eminent international scientists and scholars, the content in this volume spans concepts from A-to-Z—from entries on the atom-bond connectivity index to the Zagreb indices, from connectivity to vapor phase epitaxy, and from fullerenes to topological reactivity—and much more. The definitions within the text are accompanied by brief but comprehensive explicative essays as well as figures, tables, etc., providing a holistic understanding of the concepts presented.
Download or read book In Silico Bees written by James Devillers and published by CRC Press. This book was released on 2014-01-27 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bees are critically important for ecosystem function and biodiversity maintenance through their pollinating activity. This book provides a collection of computational methods to those primarily interested in the study of the ecology, ethology, and ecotoxicology of bees. It presents numerous case studies to enable readers to understand the appropriateness but also the limitations of models in theoretical and applied bee research. Written by an international team of experts, this book covers the main types of modeling approaches that can be used in terrestrial ecology and applied ecotoxicology.
Book Synopsis Comprehensive Medicinal Chemistry III by :
Download or read book Comprehensive Medicinal Chemistry III written by and published by Elsevier. This book was released on 2017-06-03 with total page 4609 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs
Book Synopsis Graph-Theoretical Matrices in Chemistry by : Dusanka Janezic
Download or read book Graph-Theoretical Matrices in Chemistry written by Dusanka Janezic and published by CRC Press. This book was released on 2015-04-22 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly 200 graph-theoretical matrices are included.This sec
Book Synopsis New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set by : Mihai V. Putz
Download or read book New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set written by Mihai V. Putz and published by CRC Press. This book was released on 2022-05-30 with total page 1479 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set explains and explores the important fundamental and advanced modern concepts from various areas of nanochemistry and, more broadly, the nanosciences. This innovative and one-of-a kind set consists of three volumes that focus on structural nanochemistry, topological nanochemistry, and sustainable nanochemistry respectively, collectively forming an explicative handbook in nanochemistry. The compilation provides a rich resource that is both thorough and accessible, encompassing the core concepts of multiple areas of nanochemistry. It also explores the content through a trans-disciplinary lens, integrating the basic and advanced modern concepts in nanochemistry with various examples, applications, issues, tools, algorithms, and even historical notes on the important people from physical, quantum, theoretical, mathematical, and even biological chemistry.
