Download or read book Similarity Models in Organic Chemistry Biochemistry and Related Fields written by Romuald I. Zalewski and published by Elsevier Science & Technology. This book was released on 1991 with total page 718 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since Hammett devised the rho-sigma equation in 1937, the application of similarity models through linear free energy relationships (correlation analysis) has become increasingly important for systematising the quantitative data of organic chemistry and related fields. More than twelve years have elapsed since the last appearance of a multi-author, international monograph on this subject, during which time there have been substantial developments. Sophisticated chemometric techniques, such as principal component analysis, have been added to the basic statistical techniques of simple and multiple regression. The interaction with quantum mechanics, particularly in the form of ab initio molecular orbital calculations, has also developed considerably. Such matters are dealt with in the various chapters of this book, not only in connection with main-stream areas of substituent and solvent effects on reactivity and on spectroscopic properties, but also in connection with topics as diverse as gas chromatography, organic electrochemistry, biological activity, and food chemistry. The book will be of interest to a wide range of organic, physical organic, and physical chemists; to medicinal chemists, environmental scientists, biochemists, and analytical chemists; and to chemometricians in general.

Download or read book Molecular Similarity in Drug Design written by P.M. Dean and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

Download or read book Perspectives on Structure and Mechanism in Organic Chemistry written by Felix A. Carroll and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 1272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps to develop new perspectives and a deeper understanding of organic chemistry Instructors and students alike have praised Perspectives on Structure and Mechanism in Organic Chemistry because it motivates readers to think about organic chemistry in new and exciting ways. Based on the author's first hand classroom experience, the text uses complementary conceptual models to give new perspectives on the structures and reactions of organic compounds. The first five chapters of the text discuss the structure and bonding of stable molecules and reactive intermediates. These are followed by a chapter exploring the methods that organic chemists use to study reaction mechanisms. The remaining chapters examine different types of acid-base, substitution, addition, elimination, pericyclic, and photochemical reactions. This Second Edition has been thoroughly updated and revised to reflect the latest findings in physical organic chemistry. Moreover, this edition features: New references to the latest primary and review literature More study questions to help readers better understand and apply new concepts in organic chemistry Coverage of new topics, including density functional theory, quantum theory of atoms in molecules, Marcus theory, molecular simulations, effect of solvent on organic reactions, asymmetric induction in nucleophilic additions to carbonyl compounds, and dynamic effects on reaction pathways The nearly 400 problems in the text do more than allow students to test their understanding of the concepts presented in each chapter. They also encourage readers to actively review and evaluate the chemical literature and to develop and defend their own ideas. With its emphasis on complementary models and independent problem-solving, this text is ideal for upper-level undergraduate and graduate courses in organic chemistry.

Download or read book Molecular Similarity and Reactivity From Quantum Chemical to Phenomenological Approaches written by Ramón Carbó and published by Springer Science & Business Media. This book was released on 1995-07-31 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.

Download or read book Theoretical Organic Chemistry written by C. Párkányi and published by Elsevier. This book was released on 1997-12-09 with total page 637 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry. The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

Download or read book A Practical Guide to Scientific Data Analysis written by David J. Livingstone and published by John Wiley & Sons. This book was released on 2009-12-21 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Inspired by the author's need for practical guidance in the processes of data analysis, A Practical Guide to Scientific Data Analysis has been written as a statistical companion for the working scientist. This handbook of data analysis with worked examples focuses on the application of mathematical and statistical techniques and the interpretation of their results. Covering the most common statistical methods for examining and exploring relationships in data, the text includes extensive examples from a variety of scientific disciplines. The chapters are organised logically, from planning an experiment, through examining and displaying the data, to constructing quantitative models. Each chapter is intended to stand alone so that casual users can refer to the section that is most appropriate to their problem. Written by a highly qualified and internationally respected author this text: Presents statistics for the non-statistician Explains a variety of methods to extract information from data Describes the application of statistical methods to the design of “performance chemicals” Emphasises the application of statistical techniques and the interpretation of their results Of practical use to chemists, biochemists, pharmacists, biologists and researchers from many other scientific disciplines in both industry and academia.

Download or read book Organic Chemistry in Action written by F. Serratosa and published by Elsevier. This book was released on 1996-05-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first edition of this book was welcomed with great enthusiasm by teachers and students. It therefore seemed opportune to publish a second, revised, updated and extended edition. Unfortunately, Professor Fèlix Serratosa died before he could complete this task. Some new material has been added, the more significant changes being:. The book has been restructured into two well-differentiated sections: Part A, dealing with conventional organic synthesis, and Part B, devoted exclusively to computer-assisted organic synthesis and based on the former Chapter 11 and Appendices 2, 3 and 4 of the first edition. As decided in advance, Part B was to be the sole responsibility of Dr. Josep Xicart, who prepared the first versions of the CHAOS (Computerisation and Heuristics Applied to Organic Synthesis) program under the direction of Professor Serratosa.

Download or read book Piperidine written by M. Rubiralta and published by Elsevier. This book was released on 2013-10-22 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Piperidine, one of the simplest heterocyclic systems, is found in nature as part of several alkaloid compounds. Both natural and especially unnatural piperidine derivatives present interesting pharmacological properties. From a structural viewpoint, the conformation of piperidine has been the subject of one of the fiercest controversies in structural organic chemistry in the last few years. As a result of the combined use of several spectroscopic techniques, the conformational behavior of most types of piperidine-related compounds has been clarified. Some piperidine derivatives, namely, N-acylpiperidine, &agr;-cyanopiperidines and piperidones are extremely useful and versatile intermediates in organic synthesis. The present book offers an updated and integrated view of all these topics. The aim of the book is twofold. Firstly, to reveal to the reader the combined use of different spectroscopic data, to facilitate an insight into the structure and conformational properties of any new piperidine derivative. Secondly, to establish a consistent link between conformation and reactivity for a variety of piperidine derivatives. Such a bridge is a key step for stereocontrol when dealing with the application of piperidine derivatives as synthetic intermediates. The book is conceived so that most of the information comes from visual inspection of the very abundant graphic material. An exhaustive subject index of more than 450 entries is also included.

Download or read book Synthetic and Natural Phenols written by J.H.P. Tyman and published by Elsevier. This book was released on 1996-08-21 with total page 721 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemistry of phenols tends to be ignored in organic chemical textbooks and to be lost amongst the many classes of functional derivatives. This volume is not intended to provide a textbook approach but rather to give an account of developments in phenol chemistry in the last two decades. Features of this book: • Numerous phenolic systems have been covered in detail, e.g. phenolic propanoids. • The emphasis throughout has been on synthesis, on what can be achieved by the use of phenolic intermediates and in the construction of phenolic end products. • Many chapters enable the reader to refer to the original literature wherever possible. • Various chapters provide a fund of tutorial material and problems for undergraduate studies and further, which will encourage perusal of the literature. Some 2000 references to applied and academic papers are given. Phenols are ubiquitous substances and now it is more widely accepted that there are pros and cons connected with their usage. The pros for compounds are well-known and are illustrated by perennial panaceas such as aspirin, paracetamol, codeine, etc. The cons are less obvious because they are also materials deeply entrenched in our standard of living and in most cases inherent hazards have only recently come to light. The book will be of interest to postgraduate students in academic and industrial work.

Download or read book Solvents and Solvent Effects in Organic Chemistry written by Christian Reichardt and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 722 pages. Available in PDF, EPUB and Kindle. Book excerpt: Now in its 4th edition, this book remains the ultimate reference for all questions regarding solvents and solvent effects in organic chemistry. Retaining its proven concept, there is no other book which covers the subject in so much depth, the handbook is completely updated and contains 15% more content, including new chapters on "Solvents and Green chemistry", "Classification of Solvents by their Environmental Impact", and "Ionic Liquids". An essential part of every organic chemist's library.

Download or read book Drug Design Strategies written by David J Livingstone and published by Royal Society of Chemistry. This book was released on 2011-11-04 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together drug design practitioners, all leaders in their field, who are actively advancing the field of quantitative methods to guide drug discovery, from structure-based design to empirical statistical models - from rule-based approaches to toxicology to the fields of bioinformatics and systems biology. The aim of the book is to show how various facets of the drug discovery process can be addressed in a quantitative fashion (ie: numerical analysis to enable robust predictions to be made). Each chapter includes a brief review of the topic showing the historical development of quantitative approaches, a survey/summary of the current state-of-the-art, a selection of well chosen examples with some worked through and an appreciation of what problems remain to be overcome as well as an indication of how the field may develop. After an overview of quantitative approaches to drug design the book describes the development of concepts of "drug-like properties", of quantitative structure-activity relationships and molecular modelling, and in particular, structure-based design approaches to guide lead optimisation. How to manage and describe chemical structures, underpins all quantitative approaches to drug design and these are described in the following chapters. The next chapter covers the value of a quantitative approach, and also the challenge which is to describe the confidence in any prediction, and methods to assess predictive model quality. The later chapters describe the application of quantitative approaches to describing and optimising potency, selectivity, drug metabolism and pharmacokinetic properties and toxicology, and the design of chemical libraries to feed the screening approaches to lead generation that underpin modern drug discovery. Finally the book describes the impact of bioinformatics, current status of predicting ligand affinity direct from the protein structure, and the application of quantitative approaches to predicting environmental risk. The book provides a summary of the current state-of-the-art in quantitative approaches to drug design, and future opportunities, but it also provides inspiration to drug design practitioners to apply careful design, to make best use of the quantitative methods that are available, while continuing to improve them. Drug discovery still relies heavily on random screening and empirical screening cascades to identify leads and drugs and the process has many failures to deliver only a small handful of drugs. With the rapidly escalating costs of drug discovery and development together with spiralling delivery, quantitative approaches hold the promise of shifting the balance of success, to enable drug discovery to maintain its economic viability.

Download or read book Progress in Physical Organic Chemistry written by Robert W. Taft and published by John Wiley & Sons. This book was released on 2009-09-17 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in Physical Organic Chemistry is dedicated to reviewing the latest investigations into organic chemistry that use quantitative and mathematical methods. These reviews help readers understand the importance of individual discoveries and what they mean to the field as a whole. Moreover, the authors, leading experts in their fields, offer unique and thought-provoking perspectives on the current state of the science and its future directions. With so many new findings published in a broad range of journals, Progress in Physical Organic Chemistry fills the need for a central resource that presents, analyzes, and contextualizes the major advances in the field. The articles published in Progress in Physical Organic Chemistry are not only of interest to scientists working in physical organic chemistry, but also scientists working in the many subdisciplines of chemistry in which physical organic chemistry approaches are now applied, such as biochemistry, pharmaceutical chemistry, and materials and polymer science. Among the topics explored in this series are reaction mechanisms; reactive intermediates; combinatorial strategies; novel structures; spectroscopy; chemistry at interfaces; stereochemistry; conformational analysis; quantum chemical studies; structure-reactivity relationships; solvent, isotope and solid-state effects; long-lived charged, sextet or open-shell species; magnetic, non-linear optical and conducting molecules; and molecular recognition.

Download or read book Crown Ethers and Analogous Compounds written by M. Hiraoka and published by Elsevier. This book was released on 2016-05-04 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the discovery of crown ethers by Pedersen in 1967, several thousands of crown ethers and analogous compounds have been synthesized. Their specific characteristics have been investigated and a variety of applications developed. These developments have led to new fields of chemistry called host-guest chemistry and supramolecular chemistry. This book presents the state-of-the-art of the chemistry of crown ethers and analogous compounds. The first chapter provides an orientation in the new fields of chemistry. Chapter 2 reviews advances in synthetic procedures for crown ethers and analogous compounds including azacrown ethers, thiacrown ethers, functionalized crown ethers, cryptands and others. The focus of chapter 3 is on the concept and synthetic strategies for the molecular design of new crown compounds. Chapters 4-7 are concerned with noteworthy topics in the applications of crown compounds. Chapter 4 deals with the application to ion-selective electrodes and liquid chromatography, both of which are the most important targets in the analytical application of crown compounds. One major application of crown ethers is the design and syntheses of artificial molecules which can catalyze a useful synthetic reaction in an enzyme-mimetic reaction manner, through novel non-covalent complexes. The strategies for enzymatic modelling with crown ethers are covered in chapter 5, while chapter 6 presents the principle of amine-selective colour complexation and its application. In chapter 7 switched-on crown ethers that can respond to environmental stimuli are reviewed. The final chapter is devoted to a wide-ranging discussion of developments in macrocyclic polyamine chemistry. Unlike crown ethers, macrocyclic polyamines, bearing nitrogen donor atoms which belong to a soft base, form complexes with ions of transition metals and heavy metals which are classified as soft acids. Therefore, macrocyclic polyamines are expected to have very versatile applications. Scientists in chemistry, biochemistry, physical organic chemistry, pharmaceutical chemistry and industrial chemistry will find this book a helpful summary and a stimulating contribution to research in this specialized field of crown compounds.

Download or read book Fundamental Principles of Molecular Modeling written by Anton Amann and published by Springer. This book was released on 2013-05-31 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.

Download or read book Stability and Stabilization of Enzymes written by W.J.J. van den Tweel and published by Elsevier. This book was released on 2013-10-22 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: These proceedings contain most of the oral presentations and posters of the international symposium on Stability and Stabilization of Enzymes held in Maastricht in November 1992. They provide a comprehensive overview of the state-of-the-art in this field. The possible applications of enzymes are enormous. Years of development have seen many enzymes brought onto the market, but they are still expensive to use. Therefore, their efficient application is a prerequisite for common usage. One of the main factors for this efficiency is the stability of the enzymes. The topics thus ranged from the extensive fundamental thermodynamic knowledge gathered in academic research to the practical applied knowledge built up in industry during the time that enzymes have been produced commercially. The subject Stability and Stabilization of Enzymes was discussed from various points of view, as was reflected in the themes of the symposium sessions. In the session on Fundamentals of Enzyme Stabilisation the thermodynamic background of the phenomenon was highlighted. In yet another session, the recently developed analytical tools to measure enzyme stability and stabilisation were discussed. Further sessions comprised the physical, chemical and biological ways to obtain enzyme stabilisation and finally, the industrial practice of enzyme stabilisation was treated by representatives of the world's most important enzyme producers. The book will be of interest to researchers in universities and industry in the fields of biochemistry, enzymology and biotechnology.

Download or read book Molecular Modelling and Drug Design written by Vintner and published by CRC Press. This book was released on 1994-05-03 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery.

Download or read book Chemometric Methods in Molecular Design written by Han van de Waterbeemd and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd