a primer on qsar qspr modeling fundamental concepts springerbriefs in molecular science

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A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 40. 94 MB
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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.

Advances In Qsar Modeling

Author : Kunal Roy
ISBN : 9783319568508
Genre : Science
File Size : 32. 74 MB
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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.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

Author : Zerong Wang
ISBN : 9781118470459
Genre : Science
File Size : 67. 55 MB
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This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. • Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions • Includes coverage of green chemistry and polymerization reactions • Reviews different strategies for molecular design and synthesis of functional molecules • Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms • Explores applications in areas from biology to materials science Also available as an online edition for your library, for more details visit Wiley Online Library

The Culture Vulture

Author : Carol Dunlap
ISBN : IND:30000077960429
Genre : Art
File Size : 65. 18 MB
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Recent Advances In Qsar Studies

Author : Tomasz Puzyn
ISBN : 1402097832
Genre : Science
File Size : 45. 43 MB
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This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.

Application Of Computational Techniques In Pharmacy And Medicine

Author : Leonid Gorb
ISBN : 9789401792578
Genre : Science
File Size : 46. 54 MB
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The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics

Author : Stavros Farantos
ISBN : 9783319099880
Genre : Science
File Size : 37. 73 MB
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This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

The Jahn Teller Effect

Author : Horst Köppel
ISBN : 3642034322
Genre : Science
File Size : 65. 56 MB
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The Jahn-Teller effect continues to be a paradigm for structural instabilities and molecular dynamical processes. This volume provides a survey of the current Jahn-Teller interactions at the interface of quantum chemistry and condensed matter physics.

Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment

Author : Roy, Kunal
ISBN : 9781466681378
Genre : Technology & Engineering
File Size : 67. 75 MB
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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.

3d Qsar In Drug Design

Author : Hugo Kubinyi
ISBN : 9780306468582
Genre : Science
File Size : 52. 76 MB
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Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

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