Steric Fit in Quantitative Structure-Activity Relations PDF Download

Author: A.T. Balaban
Publisher: Springer Science & Business Media
ISBN: 364248316X
Category : Science
Languages : en
Pages : 189

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Author: Richard Taylor
Publisher: Springer
ISBN: 9780387097558
Category : Business & Economics
Languages : en
Pages : 0

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Book Description
This book establishes and communicates a scientific approach to the analysis, design and management of complex information systems enabled services. Case studies illustrate how the techniques described can be employed in large scale, real world examples that are developed to match the theoretical and practical presentation. The authors reframe the problem of analyzing a complex service system from an `understand the system' view to an `understand it under control' perspective. This fundamental change recognizes that service systems are largely constructed and should be treated differently from natural systems, something that has typically been ignored in the past. By shifting to a view in which the systems dynamics over the full range of significant factors -- people, the economic and physical environments, as well as technology options -- are understood, many of the pitfalls that have sunk large projects in the past can be avoided.

Author: John Topliss
Publisher: Elsevier
ISBN: 0323146872
Category : Medical
Languages : en
Pages : 534

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Book Description
Medicinal Chemistry, Volume 19: Quantitative Structure-Activity Relationships of Drugs is a critical review of the applications of various quantitative structure-activity relationship (QSAR) methodologies in different drug therapeutic areas and discusses the results in terms of their contribution to medicinal chemistry. After briefly describing the developments in QSAR research, this 12-chapter volume goes on discussing the contributions of QSAR methodology in elucidating drug action and rational development of drugs against bacterial, fungal, viral, and other parasitic infections of man. Other chapters explore the mode of action and QSAR of antitumor, cardiovascular, antiallergic, antiulcer, antiarthritic, and nonsteroidal antiinflammatory drugs (NSAID) agents. The discussion then shifts to the pharmacologic effects and QSAR analysis of central nervous system agents, steroids, and other hormones. A chapter examines the major chemicals affecting insects and mites, with particular emphasis on the parameters of binding correlation and reactivity for insect and mite enzymes. The concluding chapters cover the limitations of the QSAR approach in the quantitative treatment of drug absorption, distribution, and metabolism. This volume is of great value to medicinal chemists, scientists, and researchers.

Author: Romualdo Benigni
Publisher: CRC Press
ISBN: 0203010825
Category : Medical
Languages : en
Pages : 302

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Book Description
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

Author: Zeno Simon
Publisher: CRC Press
ISBN: 9780849353987
Category : Science
Languages : en
Pages : 356

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Book Description
Specific Interaction and Biological Recognition Processes is devoted to two major aspects of biological processes: specificity in biological recognition and the recognition processes themselves. Topics covered in specificity include the theoretical basis for specificity in biological recognition; the thermodynamic and chemical equilibrium background; and consideration of the relationship between size of combining sites and specificity. The use of semi-emperical potentials for calculating interaction energies and the potential of quantum chemistry methods for calculating receptor-effector affinities are also discussed. The various recognition processes described include DNA replication, transcription, translation, enzymatic reactions, transmembrane transport processes, mechanisms of action of hormones and other chemical messengers, and self-nonself recognition in immunology. Specific Interaction and Biological Recognition Processes will be a useful reference for molecular biologists, biochemists, enzymologists, immunologists oncologists, pharmaceutical researchers, and others interested in the topic.

Author: Hugo Kubinyi
Publisher: John Wiley & Sons
ISBN: 3527616837
Category : Science
Languages : de
Pages : 252

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Book Description
Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

Author: Wilfried Draber
Publisher: CRC Press
ISBN: 9780849358593
Category : Technology & Engineering
Languages : en
Pages : 604

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Book Description
This book presents discussions of the most important aspects in the development of agrochemicals. The book covers such broad areas as structure activity and ecotoxicological analyses in comprehensive reviews for general methods and chronicles for individual examples. Topics in structure-activity relationships include how to combine submolecular structures of pharmacological interests and modify them according to chemorational models with computer-aided procedures such as the traditional Hansch-type QSAR, the sequential, simplex optimization, and molecular modeling. Topics in the ecotoxicology of organo phosphorus compounds are discussed in terms of the quantitative structure-toxicity relationship (QSTR). Chronicles of molecular orbital methodology in predicting environmental fates of agrochemicals are also provided. This volume will be invaluable for researchers in the agrochemical and pharmaceutical industries.

Author: Thomas Nogrady
Publisher: Oxford University Press
ISBN: 9780195104554
Category : Medical
Languages : en
Pages : 649

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Book Description
Fully updated, this textbook takes a receptor-based, target-centred approach, presenting concepts central to the study of drug action in a logical, mechanistic way, grounded on molecular & biochemical principles.

Author: Hugo Kubinyi
Publisher: Springer Science & Business Media
ISBN: 9789072199140
Category : Medical
Languages : en
Pages : 796

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Book Description
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.

Author: Martin Bohl
Publisher: CRC Press
ISBN: 1351091700
Category : Science
Languages : en
Pages : 669

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Book Description
Molecular Structure and Biological Activity of Steroids focuses on the indentification of steroid structural features that control particular biological effects. Steroid geometry plays a critical role in steroid activity; therefore, the results of X-ray crystallographic, NMR spectroscopic, and theoretical studies on structure-activity relationships form an integral part of the book. Well-established observations and proposed models are presented, summarizing knowledge of molecular features (e.g., steroid backbone structures, side-chain constitutions, substitution sites, configurations, hydrogen-bonding patterns) that can affect steroid action. The book also provides overviews about recent progress in various frontier fields of steroid research, including such areas as sex steroids, glucocorticoids, aromatase inhibitors, vitamin D metabolites, brassinosteroids, neuromuscular blocking agents, and cardiotonic steroids. Molecular Structure and Biological Activity of Steroids is a "must-have" resource for biochemists, pharmacologists, endocrinologists, biophysicists, and others actively involved in steroid research.