a primer on qsar qspr modeling

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A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 90. 77 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.

A Primer On Qsar Qspr Modeling Fundamental Concepts

Author : Kunal Roy
ISBN : OCLC:1026457243
Genre :
File Size : 25. 61 MB
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Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment

Author : Kunal Roy
ISBN : 0128015055
Genre : Medical
File Size : 67. 61 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

Advances In Qsar Modeling

Author : Kunal Roy
ISBN : 9783319568508
Genre : Science
File Size : 49. 88 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.

Advances In Qsar Modeling

Author : Kunal Roy
ISBN : 9783319568508
Genre : Science
File Size : 21. 20 MB
Format : PDF
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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.

Computational Molecular Modelling In Structural Biology

Author :
ISBN : 9780128139172
Genre : Science
File Size : 35. 28 MB
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Computational Molecular modelling in Structural Biology, Volume 113, the latest release in the Advances in Protein Chemistry and Structural Biology, highlights new advances in the field, with this new volume presenting interesting chapters on charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping, and Computational Methods to Discover Compounds for the Treatment of Chagas Disease. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Advances in Protein Chemistry and Structural Biology series Updated, with the latest information on Computational Molecular Modelling in Structural Biology

Materials Science And Engineering Concepts Methodologies Tools And Applications

Author : Management Association, Information Resources
ISBN : 9781522517993
Genre : Technology & Engineering
File Size : 66. 70 MB
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The design and study of materials is a pivotal component to new discoveries in the various fields of science and technology. By better understanding the components and structures of materials, researchers can increase its applications across different industries. Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications is a compendium of the latest academic material on investigations, technologies, and techniques pertaining to analyzing the synthesis and design of new materials. Through its broad and extensive coverage on a variety of crucial topics, such as nanomaterials, biomaterials, and relevant computational methods, this multi-volume work is an essential reference source for engineers, academics, researchers, students, professionals, and practitioners seeking innovative perspectives in the field of materials science and engineering.

Chemoinformatics

Author : Thomas Engel
ISBN : 9783527693788
Genre : Science
File Size : 79. 36 MB
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This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

Comprehensive Enzyme Kinetics

Author : Vladimir Leskovac
ISBN : 9780306483905
Genre : Science
File Size : 38. 48 MB
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Welcome to your study of enzyme kinetics, the subject that underlies all enzymology, which in turn underlies all aspects of biochemistry. This text will give you an introduction to a wide range of topics that constitute the modern enzyme kinetics. This textbook is directed at graduate students in biochemistry, chemistry, and life sciences, for advanced courses in enzyme kinetics, enzymology, and enzyme chemistry. For this reason, the whole book is organized in a systematic and scholarly fashion. It is unlikely that the student will be expected to cover everything in the text, but in a later career she or he may find it an invaluable reference for topics that are needed in practice. The concepts, definitions and detailed algebra of enzyme kinetics are laid out in accurate detail. For that reason, this textbook can also serve as a handbook for enzyme kinetics for research workers in the field. The research worker will find it a useful source, which can be used for solving the daily experimental problems in the laboratory. The preparation of the manuscript for this book was under the constant surveillance of W. Wallace Cleland, Professor of Chemical Science at the University of Wisconsin in Madison, and one of the founders of modern enzyme kinetics. Without his help and advice, this bookwould not be possible. Several versions of the manuscript were constantly corrected and improved by Svetlana Professor of Biochemistry at the University of Novi Sad.

Synthesis Of Heterocycles In Contemporary Medicinal Chemistry

Author : Zdenko Časar
ISBN : 9783319399171
Genre : Science
File Size : 79. 1 MB
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The series Topics in Heterocyclic Chemistry presents critical reviews on present and future trends in the research of heterocyclic compounds. Overall the scope is to cover topics dealing with all areas within heterocyclic chemistry, both experimental and theoretical, of interest to the general heterocyclic chemistry community. The series consists of topic related volumes edited by renowned editors with contributions of experts in the field. All chapters from Topics in Heterocyclic Chemistry are published Online First with an individual DOI. In references, Topics in Heterocyclic Chemistry is abbreviated as Top Heterocycl Chem and cited as a journal.

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