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 : 72. 9 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 : 68. 96 MB
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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 : 36. 38 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 : 23. 39 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 : 60. 18 MB
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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 : 32. 15 MB
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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

Computational Systems Pharmacology And Toxicology

Author : Rudy J Richardson
ISBN : 9781782623328
Genre : Medical
File Size : 47. 79 MB
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The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. Computational approaches have the potential to improve toxicological experimental design, enable more rapid drug efficacy and safety testing and also reduce the number of animals used in experimentation. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment. This book provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures, toxicity-related databases, in silico chemical-protein docking, and biological pathway tools. The book begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The second part of the book covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics. This book will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.

Verficktes Herz

Author : Nora Gantenbrink
ISBN : 9783644489219
Genre : Fiction
File Size : 61. 92 MB
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Eine neue Stimme – schnell, kraftvoll, mitreißend. «Liebeskummer ist das größte Arschloch, das es gibt. Und das Problem ist, dass es so ein unlösbares Problem ist. Dass du ja nichts dagegen tun kannst. Außer warten. Die Lösung des Problems ist also: Das Warten muss gut sein, verdammt gut. Im Warten braucht es Yoga, braucht es Rausch, braucht es gute Geschichten und noch bessere Kurzgeschichten.» Und die schreibt Nora Gantenbrink in ihrem Debüt zum Beispiel über ein liebestrauriges Großstadtmädchen. Oder über Martha, die sich nach Liebe sehnt und es mit Sex versucht. Denn letztendlich ist es das, was alle Personen in diesem Buch wollen: geliebt werden. Und zwar bis zum Schluss.

Thermodynamics Solubility And Environmental Issues

Author : Trevor M. Letcher
ISBN : 0080481035
Genre : Science
File Size : 78. 41 MB
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Environmental problems are becoming an important aspect of our lives as industries grow apace with populations throughout the world. Thermodynamics, Solubility and Environmental Issues highlights some of the problems and shows how chemistry can help to reduce these them. The unifying theme is Solubility – the most basic and important of thermodynamic properties. This informative book looks at the importance and applications of solubility and thermodynamics, in understanding and in reducing chemical pollution in the environment. Written by experts in their respective fields and representing the latest findings in this very important and broad area. A collection of twenty-five chapters cover a wide range of topics including; mining, polymer manufacture and applications, radioactive wastes, industries in general, agro-chemicals, soil pollution and biology, together with the basic theory and recent developments in the modelling of environmental pollutants. Latest research into solving some of the most important environmental problems Covering new technologies, new chemicals and new processes eg, biodegradable polymers, ionic liquids and green chemistry Contains the basic theories and underlying importance of solubility

Comprehensive Medicinal Chemistry Iii

Author :
ISBN : 9780128032015
Genre : Science
File Size : 40. 38 MB
Format : PDF
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Comprehensive Medicinal Chemistry III provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs

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