a primer on qsar qspr modeling fundamental concepts springerbriefs in molecular science

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A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 74. 8 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.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

Author : Zerong Wang
ISBN : 9781118470459
Genre : Science
File Size : 27. 33 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

Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment

Author : Roy, Kunal
ISBN : 9781466681378
Genre : Technology & Engineering
File Size : 67. 53 MB
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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.

Peeking At Peak Oil

Author : Kjell Aleklett
ISBN : 9781461434245
Genre : Technology & Engineering
File Size : 22. 67 MB
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The term “Peak Oil” was born in January 2001 when Colin Campbell formed the Association for the Study of Peak Oil & Gas (ASPO). Now, Peak Oil is used thousands of times a day by journalists, politicians, industry leaders, economists, scientists and countless others around the globe. Peak Oil is not the end of oil but it tells us the end is in sight. Anyone interested in food production, economic growth, climate change or global security needs to understand this new reality. In Peeking at Peak Oil Professor Kjell Aleklett, President of ASPO International and head of the world’s leading research group on Peak Oil, describes the decade-long journey of Peak Oil from extremist fringe theory to today’s accepted fact: Global oil production is entering terminal decline. He explains everything you need to know about Peak Oil and its world-changing consequences from an insider’s perspective. In simple steps, Kjell tells us how oil is formed, discovered and produced. He uses science to reveal the errors and deceit of national and international oil authorities, companies and governments too terrified to admit the truth. He describes his personal involvement in the intrigues of the past decade. What happens when a handful of giant oil fields containing two thirds of our planet’s oil become depleted? Will major oil consumers such as the EU and US face rationing within a decade? Will oil producing nations conserve their own oil when they realize that no one can export oil to them in the future? Does Peak Oil mean Peak Economic Growth? If you want to know the real story about energy today and what the future has in store, then you need to be “Peeking at Peak Oil”.

Chemometrics Applications And Research

Author : Andrew G. Mercader
ISBN : 9781498722599
Genre : Science
File Size : 36. 76 MB
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This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR • Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction • Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study • Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules • Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes • Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models • Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action • Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides • Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors • Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

Vehicular Engine Design

Author : Kevin Hoag
ISBN : 9783709118597
Genre : Technology & Engineering
File Size : 56. 30 MB
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This book provides an introduction to the design and mechanical development of reciprocating piston engines for vehicular applications. Beginning from the determination of required displacement and performance, coverage moves into engine configuration and architecture. Critical layout dimensions and design trade-offs are then presented for pistons, crankshafts, engine blocks, camshafts, valves, and manifolds. Coverage continues with material strength and casting process selection for the cylinder block and cylinder heads. Each major engine component and sub-system is then taken up in turn, from lubrication system, to cooling system, to intake and exhaust systems, to NVH. For this second edition latest findings and design practices are included, with the addition of over sixty new pictures and many new equations.

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

Author : Kunal Roy
ISBN : 9780128016336
Genre : Medical
File Size : 63. 85 MB
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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

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