Topology in Chemistry

Topology in Chemistry

Author: D H Rouvray

Publisher: Elsevier

Published: 2002-04-01

Total Pages: 400

ISBN-13: 0857099612

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This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. - Focuses on the role played by topological indices in the description and characterisation of molecular species - Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 - Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices


Recent Advances in QSAR Studies

Recent Advances in QSAR Studies

Author: Tomasz Puzyn

Publisher: Springer Science & Business Media

Published: 2010-01-19

Total Pages: 428

ISBN-13: 1402097832

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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.


Molecular Descriptors for Chemoinformatics

Molecular Descriptors for Chemoinformatics

Author: Roberto Todeschini

Publisher: John Wiley & Sons

Published: 2009-10-30

Total Pages: 1257

ISBN-13: 9783527628773

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The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.


Diagnostic Ultrasound Imaging: Inside Out

Diagnostic Ultrasound Imaging: Inside Out

Author: Thomas L. Szabo

Publisher: Elsevier

Published: 2004-09-21

Total Pages: 584

ISBN-13: 0080491138

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Diagnostic Ultrasound Imaging provides a comprehensive introduction to and a state-of-the-art review of the essential science and signal processing principles of diagnostic ultrasound. The progressive organization of the material serves beginners in medical ultrasound science and graduate students as well as design engineers, medical physicists, researchers, clinical collaborators, and the curious. This it the most comprehensive and extensive work available on the core science and workings of advanced digital imaging systems, exploring the subject in a unified, consistent and interrelated manner. From its antecedents to the modern day use and prospects for the future, this it the most up-to-date text on the subject. Diagnostic Ultrasound Imaging provides in-depth overviews on the following major aspects of diagnostic ultrasound: absorption in tissues; acoustical and electrical measurements; beamforming, focusing, and imaging; bioeffects and ultrasound safety; digital imaging systems and terminology; Doppler and Doppler imaging; nonlinear propagation, beams and harmonic imaging; scattering and propagation through realistic tissues; and tissue characterization. - Based on the author's over thirty-five years of experience in developing laboratory methodology and standards and conducting research in ultrasound. - Conveys the fundamentals of diagnostic ultrasound as well as state-of-the-art reviews of major topics from a historical perspective. Matlab MATLAB problems and examples included. - MATLAB problems and examples included


Handbook of Molecular Descriptors

Handbook of Molecular Descriptors

Author: Roberto Todeschini

Publisher: John Wiley & Sons

Published: 2008-07-11

Total Pages: 688

ISBN-13: 3527613110

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Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.


Topological Indices and Related Descriptors in QSAR and QSPAR

Topological Indices and Related Descriptors in QSAR and QSPAR

Author: James Devillers

Publisher: CRC Press

Published: 2000-03-09

Total Pages: 826

ISBN-13: 9789056992392

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Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.