Advances In Qsar Modeling
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Advances In Qsar Modeling
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Author : Kunal Roy
language : en
Publisher: Springer
Release Date : 2017-05-22
Advances In Qsar Modeling written by Kunal Roy and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-22 with Science categories.
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.
Recent Advances In Qsar Studies
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Author : Tomasz Puzyn
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-01-19
Recent Advances In Qsar Studies written by Tomasz Puzyn and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-01-19 with Science categories.
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.
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2015-03-03
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-03 with Medical categories.
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
3d Qsar In Drug Design
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Author : Hugo Kubinyi
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
3d Qsar In Drug Design written by Hugo Kubinyi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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.
A Primer On Qsar Qspr Modeling
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Author : Kunal Roy
language : en
Publisher: Springer
Release Date : 2015-04-11
A Primer On Qsar Qspr Modeling written by Kunal Roy and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-11 with Science categories.
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.
3d Qsar In Drug Design
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Author : Hugo Kubinyi
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
3d Qsar In Drug Design written by Hugo Kubinyi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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.
Advances In Computational Modeling And Simulation
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Author : Rallapalli Srinivas
language : en
Publisher: Springer Nature
Release Date : 2022-02-15
Advances In Computational Modeling And Simulation written by Rallapalli Srinivas and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-02-15 with Computers categories.
The book presents select proceedings of Global meet on ‘Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020. This book covers leading-edge technologies from different domains such as computation in optimization and control, multiscale and multiphysics modeling and computation analysis, environmental modeling, modeling approaches to enterprise systems and services, finite element analysis, dependability and security, high-performance computation/cloud computing applications, computational biology and chemistry and computational mechanics. The primary goal of this book is to strengthen pre-eminence in computational modeling and simulation by catalyzing the transformative use of innovative developments in a wide range of disciplines to achieve lasting societal impact. The book discusses on how to perform simulation of large complex dynamic systems in an efficient manner using advanced computational analysis. The inter-disciplinary nature of the book would be a valuable reference for academicians and research scientists, industrialists interested in modelling and simulation driven by computational technology.
Chemometrics And Cheminformatics In Aquatic Toxicology
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Author : Kunal Roy
language : de
Publisher: John Wiley & Sons
Release Date : 2022-01-06
Chemometrics And Cheminformatics In Aquatic Toxicology written by Kunal Roy and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-06 with Science categories.
CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.
Quantitative Structure Activity Relationship Qsar Models Of Mutagens And Carcinogens
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Author : Romualdo Benigni
language : en
Publisher: CRC Press
Release Date : 2003-02-26
Quantitative Structure Activity Relationship Qsar Models Of Mutagens And Carcinogens written by Romualdo Benigni and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-02-26 with Science categories.
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on chemical mutagens and carcinogens. It synthesizes the body of knowledge and recent advances in this rapidly emerging field through the contributions of leading experts from around the world. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens focuses on the use of QSAR modeling in predicting and designing compounds for synthesis and testing of cancer drugs. The authors clearly show how QSAR can contribute to the elucidation of mechanisms, to identifying toxic chemicals solely by their chemical structure, and to the design of safer chemicals. The contents include a general introduction to QSAR theory and extensive reviews of virtually all existing QSAR models.
Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment
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Author : Roy, Kunal
language : en
Publisher: IGI Global
Release Date : 2015-02-28
Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment written by Roy, Kunal and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-28 with Technology & Engineering categories.
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.