a primer on qsar qspr modeling

Download Book A Primer On Qsar Qspr Modeling in PDF format. You can Read Online A Primer On Qsar Qspr Modeling here in PDF, EPUB, Mobi or Docx formats.

A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 61. 17 MB
Format : PDF
Download : 739
Read : 613

Get This Book


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 : 27. 86 MB
Format : PDF, ePub, Mobi
Download : 164
Read : 151

Get This Book



Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment

Author : Kunal Roy
ISBN : 9780128016336
Genre : Medical
File Size : 25. 41 MB
Format : PDF, Kindle
Download : 821
Read : 178

Get This Book


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 : 69. 39 MB
Format : PDF, ePub, Docs
Download : 416
Read : 1278

Get This Book


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 : 59. 7 MB
Format : PDF
Download : 459
Read : 990

Get This Book


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.

Materials Science And Engineering Concepts Methodologies Tools And Applications

Author : Management Association, Information Resources
ISBN : 9781522517993
Genre : Technology & Engineering
File Size : 60. 40 MB
Format : PDF, Docs
Download : 170
Read : 781

Get This Book


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 : 87. 86 MB
Format : PDF, Mobi
Download : 525
Read : 942

Get This Book


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.

Application Of Computational Techniques In Pharmacy And Medicine

Author : Leonid Gorb
ISBN : 9789401792578
Genre : Science
File Size : 28. 17 MB
Format : PDF, Mobi
Download : 378
Read : 164

Get This Book


The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

Practical Chemoinformatics

Author : Muthukumarasamy Karthikeyan
ISBN : 9788132217800
Genre : Science
File Size : 50. 45 MB
Format : PDF, Docs
Download : 484
Read : 1013

Get This Book


Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

Electrochemical Analysis Of Proteins And Cells

Author : Genxi Li
ISBN : 9783642342523
Genre : Science
File Size : 68. 36 MB
Format : PDF, ePub, Docs
Download : 994
Read : 643

Get This Book


Electrochemical Analysis of Proteins and Cells presents the remarkable progress made over the years in the electrochemical analysis of proteins and cells, due to the rapid development of protein electrochemistry together with related technologies such as surface modification, molecular recognition, molecular assembly, and nanotechnology. As an interdisciplinary field combining electrochemistry, analytical chemistry, biochemistry, biophysics, biomedicine and material science, the electrochemical analysis of proteins and cells has attracted broad and extensive research interest. The main emphasis of this book is on the principles of electrochemical strategies and the practical utility of related detection systems, which is of great importance in all biological sciences, such as cell biology and molecular biology, as well as in biomedical fields like cancer research. This brief offers an up-to-date, easy-to-follow presentation of recent advances on the subject and can serve as a supplement for graduate-level courses in analytical chemistry, biochemistry, biophysics, biotechnology, biomedical engineering, etc. It may also help young scientists get an overview of this topic.

Top Download:

Best Books