Advances In Quantative Structure Property Relationships
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Author | : Marvin Charton |
Publisher | : Jai Press |
Total Pages | : 257 |
Release | : 1999 |
Genre | : Science |
ISBN | : 9780762300679 |
Download Advances in Quantitative Structure-Property Relationships Book in PDF, Epub and Kindle
Quantitative structure property relationships (QSPR) have become a major method of chemical research. In the course of this development the field has suffered from fragmentation. Applications of QSPR are found in all major chemical disciplines including physical organic, physical, medicinal, agricultural, biological, enviromental, and polymer chemistry. Frequently workers in one area are unaware of parameterizations and models used in other ares which they might well find useful. The is a common thread which runs through these widely diverse areas. The basic principles, parameterizations and methodology are the same or similar throughout. The object of this series is to provide interesting and timely reviews covering all aspects of the field. It encourages the transfer of new methods, techniques, and parameterizations from the area in which they were developed to other areas that can make good use of them. In view of the widespread use of QSPR we believe that this is an important objective. This series will provide the cross-fertilization which is sorely needed.
Author | : Marvin Charton |
Publisher | : |
Total Pages | : |
Release | : 1996 |
Genre | : |
ISBN | : |
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Author | : M. Charton |
Publisher | : JAI Press |
Total Pages | : 256 |
Release | : 1996-04-23 |
Genre | : Science |
ISBN | : |
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Author | : Marvin Charton |
Publisher | : Elsevier |
Total Pages | : 239 |
Release | : 2002-12-16 |
Genre | : Science |
ISBN | : 0080552250 |
Download Advances in Quantative Structure - Property Relationships Book in PDF, Epub and Kindle
The object of this series is to provide interesting and timely reviews covering all aspects of the field. It is our hope that this will encourage the transfer of new methods, techniques, and parameterizations from the field in which they were developed to other areas that can make good use of them. · Quantitative Structure Property Relationships (QSPR) have developed into a major method of chemical research in many scientific disciplines· Provides much needed cross fertilization between disciplines researching QSPR
Author | : Roy, Kunal |
Publisher | : IGI Global |
Total Pages | : 727 |
Release | : 2015-02-28 |
Genre | : Technology & Engineering |
ISBN | : 1466681373 |
Download Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment Book in PDF, Epub and Kindle
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.
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 | : 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 | : Adalbert Kerber |
Publisher | : Walter de Gruyter |
Total Pages | : 521 |
Release | : 2013-12-12 |
Genre | : Science |
ISBN | : 3110254077 |
Download Mathematical Chemistry and Chemoinformatics Book in PDF, Epub and Kindle
More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.
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 | : Thomas Engel |
Publisher | : John Wiley & Sons |
Total Pages | : 660 |
Release | : 2018-06-05 |
Genre | : Science |
ISBN | : 352734201X |
Download Applied Chemoinformatics Book in PDF, Epub and Kindle
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.