a primer on qsar qspr modeling

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A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 81. 81 MB
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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
ISBN : 9783319568508
Genre : Science
File Size : 75. 99 MB
Format : PDF, ePub
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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.

Recent Advances In Qsar Studies

Author : Tomasz Puzyn
ISBN : 1402097832
Genre : Science
File Size : 44. 26 MB
Format : PDF, ePub
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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.

An Introduction To Chemoinformatics

Author : Andrew R. Leach
ISBN : 1402013477
Genre : Science
File Size : 32. 24 MB
Format : PDF
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This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

Advances In Qsar Modeling

Author : Kunal Roy
ISBN : 9783319568508
Genre : Science
File Size : 81. 56 MB
Format : PDF, Mobi
Download : 711
Read : 395

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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.

Materials Science And Engineering Concepts Methodologies Tools And Applications

Author : Management Association, Information Resources
ISBN : 9781522517993
Genre : Technology & Engineering
File Size : 23. 77 MB
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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.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

Author : Zerong Wang
ISBN : 9781118470459
Genre : Science
File Size : 90. 88 MB
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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 Also available as an online edition for your library, for more details visit Wiley Online Library

Oncology Breakthroughs In Research And Practice

Author : Management Association, Information Resources
ISBN : 9781522506386
Genre : Medical
File Size : 32. 73 MB
Format : PDF
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Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.

27th European Symposium On Computer Aided Process Engineering

Author :
ISBN : 9780444639707
Genre : Science
File Size : 80. 87 MB
Format : PDF, Kindle
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27th European Symposium on Computer Aided Process Engineering, Volume 40 contains the papers presented at the 27th European Society of Computer-Aided Process Engineering (ESCAPE) event held in Barcelona, October 1-5, 2017. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries. Presents findings and discussions from the 27th European Society of Computer-Aided Process Engineering (ESCAPE) event

Reach Beyond Borders

Author : Ondřej Filipec
ISBN : 9783319541549
Genre : Science
File Size : 78. 75 MB
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This book discusses how much other countries reflect the EU chemical regulation REACH (Registration, Evaluation, Authorization, Restriction of Chemicals), in the context of Europeanization theory. The main hypothesis verified in this book is that more trade with the EU means more Europeanization (as the non-EU companies exporting to the EU have an obligation to comply with EU rules according to the “No data, No Market” REACH provision). This book further points out that non-EU companies voluntarily adopt EU standards while this change has yet to be reflected on the policy level in non-EU countries, mainly for economic reasons.Exploring changes in national chemical regulatory policies among top chemical producers around the World brings new ideas into the process of Europeanization behind EU borders and provides useful material for academia, regulatory experts and export oriented chemical industry.

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