A Primer on QSAR QSPR Modeling

Author: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Format: PDF
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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
Publisher: Springer
ISBN: 3319568507
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.

Encyclopedia of Physical Organic Chemistry 6 Volume Set

Author: Zerong Wang
Publisher: John Wiley & Sons
ISBN: 1118470451
Format: PDF, ePub, Docs
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Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE 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 The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. Find out more at: proseawards.com

Chemoinformatics

Author: Thomas Engel
Publisher: John Wiley & Sons
ISBN: 3527693785
Format: PDF
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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.

Computational Modeling of Drugs Against Alzheimer s Disease

Author: Kunal Roy
Publisher: Humana Press
ISBN: 9781493974030
Format: PDF, Mobi
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This volume describes different computational methods encompassing ligand-based approaches (QSAR, pharmcophore), structure-based approaches (homology modeling, docking, molecular dynamics simulation), and combined approaches (virtual screening) with applications in anti-Alzheimer drug design. Different background topics like molecular etiologies of Alzheimer’s disease, targets for new drug development, and different cheminformatic modeling strategies are covered for completeness. Special topics like multi-target drug development, natural products, protein misfolding, and nanomaterials are also included in connection with computational modeling of anti-Alzheimer drug development. In Neuromethods series style, chapters include the kind of detail and key advice from the specialists needed to get successful results in your laboratory. Cutting-edge and authoritative, Computational Modeling of Drugs Against Alzheimer’s Disease is a valuable resource for learning about the latest computational techniques used to study this disease.

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Author: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Format: PDF, Docs
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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

Recent Advances in QSAR Studies

Author: Tomasz Puzyn
Publisher: Springer Science & Business Media
ISBN: 9781402097836
Format: PDF, ePub, Docs
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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.

Statistical Modelling of Molecular Descriptors in QSAR QSPR

Author: Matthias Dehmer
Publisher: John Wiley & Sons
ISBN: 3527645012
Format: PDF, ePub, Docs
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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.

3D QSAR in Drug Design

Author: Hugo Kubinyi
Publisher: Springer Science & Business Media
ISBN: 0306468581
Format: PDF, Mobi
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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.

Organometallic Chemistry of the Transition Elements

Author: Florian P. Pruchnik
Publisher: Springer Science & Business Media
ISBN: 1489920765
Format: PDF, ePub, Mobi
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Organometallic chemistry belongs to the most rapidly developing area of chemistry today. This is due to the fact that research dealing with the structure of compounds and chemical bonding has been greatly intensified in recent years. Additionally, organometallic compounds have been widely utilized in catalysis, organic synthesis, electronics, etc. This book is based on my lectures concerning basic organometallic chemistry for fourth and fifth year chemistry students and on my lectures concerning advanced organometallic chemistry and homogeneous catalysis for Ph.D. graduate students. Many recent developments in the area of organometallic chemistry as weIl as homogeneous catalysis are presented. Essential research results dealing with a given class of organometallic compounds are discussed briefly. Results of physicochemical research methods of various organometallic compounds as weIl as their synthesis, properties, structures, reactivities, and applications are discussed more thoroughly. The selection of tabulated data is arbitrary because, often, it has been impossible to avoid omissions. Nevertheless, these data can be very helpful in understanding properties of organometaIlic compounds and their reactivities. All physical data are given in SI units; the interatomic distances are given in pm units in figures and tables. I am indebted to Professor S. A. Duraj for translating and editing this book. His remarks, discussions, and suggestions are greatly appreciated. I also express gratitude to Virginia E. Duraj for editing and proofreading.