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| Author | : Kunal Roy |
| Publisher | : Academic Press |
| Total Pages | : 494 |
| Release | : 2015-03-03 |
| Genre | : Medical |
| ISBN | : 0128016337 |
Download Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book in PDF, ePub and Kindle
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
| Author | : Kunal Roy |
| Publisher | : Springer |
| Total Pages | : 129 |
| Release | : 2015-04-11 |
| Genre | : Science |
| ISBN | : 3319172816 |
Download A Primer on QSAR/QSPR Modeling Book in PDF, ePub and Kindle
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.
| Author | : Hugo Kubinyi |
| Publisher | : John Wiley & Sons |
| Total Pages | : 252 |
| Release | : 2008-07-11 |
| Genre | : Science |
| ISBN | : 3527616837 |
Download QSAR Book in PDF, ePub and Kindle
Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).
| Author | : Tomasz Puzyn |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 428 |
| Release | : 2010-01-19 |
| Genre | : Science |
| ISBN | : 1402097832 |
Download Recent Advances in QSAR Studies Book in PDF, ePub and Kindle
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.
| Author | : Hugo Kubinyi |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 413 |
| Release | : 2006-04-11 |
| Genre | : Science |
| ISBN | : 0306468573 |
Download 3D QSAR in Drug Design Book in PDF, ePub and Kindle
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.
| Author | : Matthias Dehmer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 437 |
| Release | : 2012-09-13 |
| Genre | : Medical |
| ISBN | : 3527645012 |
Download Statistical Modelling of Molecular Descriptors in QSAR/QSPR Book in PDF, ePub and Kindle
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.
| Author | : James Devillers |
| Publisher | : Academic Press |
| Total Pages | : 309 |
| Release | : 1996-08-09 |
| Genre | : Technology & Engineering |
| ISBN | : 0080537383 |
Download Neural Networks in QSAR and Drug Design Book in PDF, ePub and Kindle
Comprehensive and impeccably edited, Neural Networks in QSAR and Drug Design is the first book to present an all-inclusive coverage of the topic. The book provides a practice-oriented introduction to the different neural network paradigms, allowing the reader to easily understand and reproduce the results demonstrated. Numerous examples are detailed, demonstrating a variety of applications to QSAR and drug design. The contributors include some of the most distinguished names in the field, and the book provides an exhaustive bibliography, guiding readers to all the literature related to a particular type of application or neural network paradigm. The extensive index acts as a guide to the book, and makes retrieving information from chapters an easy task. A further research aid is a list of software with indications of availablility and price, as well as the editors scale rating the ease of use and interest/price ratio of each software package. The presentation of new, powerful tools for modeling molecular properties and the inclusion of many important neural network paradigms, coupled with extensive reference aids, makes Neural Networks in QSAR and Drug Design an essential reference source for those on the frontiers of this field. Presents the first coverage of neural networks in QSAR and Drug Design Allows easy understanding and reproduction of the results described within Includes an exhaustive bibliography with more than 200 references Provides a list of applicable software packages with availability and price
| Author | : Kunal Roy |
| Publisher | : Springer |
| Total Pages | : 555 |
| Release | : 2017-05-22 |
| Genre | : Science |
| ISBN | : 3319568507 |
Download Advances in QSAR Modeling Book in PDF, ePub and Kindle
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.
| Author | : Kunal Roy |
| Publisher | : Humana |
| Total Pages | : 830 |
| Release | : 2021-01-31 |
| Genre | : Medical |
| ISBN | : 9781071601525 |
Download Ecotoxicological QSARs Book in PDF, ePub and Kindle
This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.
| Author | : James Devillers |
| Publisher | : CRC Press |
| Total Pages | : 811 |
| Release | : 2000-03-09 |
| Genre | : Mathematics |
| ISBN | : 1482296942 |
Download Topological Indices and Related Descriptors in QSAR and QSPR Book in PDF, ePub and Kindle
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.
