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 : 21. 30 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.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

Author : Zerong Wang
ISBN : 9781118470459
Genre : Science
File Size : 40. 48 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

Bitter Fruit

Author : Claire Jean Kim
ISBN : 0300093306
Genre : Political Science
File Size : 73. 94 MB
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This book examines escalating conflicts between Blacks and Koreans in American cities by focusing on the Flatbush Boycott of 1990, led by Black and Haitian activists against Korean-owned produce stores in Brooklyn. Kim rejects conventional wisdom that Black-Korean conflict constitutes racial scapegoating and argues instead that it is a response to white dominance in American society.

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

Author : Roy, Kunal
ISBN : 9781466681378
Genre : Technology & Engineering
File Size : 28. 33 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 : 9072199146
Genre : Science
File Size : 43. 98 MB
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Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.

Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment

Author : Kunal Roy
ISBN : 9780128016336
Genre : Medical
File Size : 89. 73 MB
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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

Applied Sedimentology

Author : Richard C. Selley
ISBN : 9780080527475
Genre : Science
File Size : 44. 18 MB
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There are three types of rock—igneous, metamorphic and sedimentary. Sedimentary rocks form from the weathering, erosion, transportation and deposition of older rocks. Applied Sedimentology describes the formation, transportation and deposition of sediment, and the post-depositional processes that change soft sediment into sedimentary rock. Sedimentary rocks include sandstones, limestones and mudstones. All the world's coal, most of its water and fossil fuels, and many mineral deposits occur in sedimentary rocks. Applied Sedimentology shows how the study of sediments aids the exploration for and exploitation of natural resources, including water, ores and hydrocarbons. * Completely revised edition; Like its precursor, it describes sediments from sand grains to sedimentary basins; Features up-to date account and critique of sequence and cyclostratigraphy * Extensively illustrated with photos and remotely sensed sea bed images describing sedimentary processes, products and depositional systems; Color plates illustrate sediment textures, lithologies, pore types, diagenetic textures, and carbonate and clastic sequence stratigraphic models * Emphasises the applications of sedimentology to the exploration for and exploitation of natural resources, including water, ores and hydrocarbons * Extensive references and up-to-date bibliography for further study

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