Handbook Of Molecular Descriptors

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Handbook of Molecular Descriptors

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 3527613110
Total Pages : 688 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Handbook of Molecular Descriptors by : Roberto Todeschini

Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Descriptors for Chemoinformatics

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 9783527628773
Total Pages : 1257 pages
Book Rating : 4.6/5 (287 download)

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Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini

Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Statistical Modelling of Molecular Descriptors in QSAR/QSPR

Author : Matthias Dehmer
Publisher : John Wiley & Sons
ISBN 13 : 3527645012
Total Pages : 437 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Statistical Modelling of Molecular Descriptors in QSAR/QSPR by : Matthias Dehmer

Download or read book Statistical Modelling of Molecular Descriptors in QSAR/QSPR written by Matthias Dehmer and published by John Wiley & Sons. This book was released on 2012-09-13 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.

Handbook of Chemoinformatics Algorithms

Author : Jean-Loup Faulon
Publisher : CRC Press
ISBN 13 : 9781420082999
Total Pages : 454 pages
Book Rating : 4.0/5 (829 download)

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Book Synopsis Handbook of Chemoinformatics Algorithms by : Jean-Loup Faulon

Download or read book Handbook of Chemoinformatics Algorithms written by Jean-Loup Faulon and published by CRC Press. This book was released on 2010-04-21 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp

Handbook of Chemoinformatics

Author : Johann Gasteiger
Publisher :
ISBN 13 : 9783527306800
Total Pages : 1870 pages
Book Rating : 4.3/5 (68 download)

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Book Synopsis Handbook of Chemoinformatics by : Johann Gasteiger

Download or read book Handbook of Chemoinformatics written by Johann Gasteiger and published by . This book was released on 2003 with total page 1870 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The new discipline of chemoinformatics covers the application of computer-assisted methods to chemical problems such as information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design. ... this four-volume Handbook contains in-depth contributions from top authors from around the world, with the content organized into chapters dealing with the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as applications"--Back cover.

Handbook of Bibliometric Indicators

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 3527337040
Total Pages : 511 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Handbook of Bibliometric Indicators by : Roberto Todeschini

Download or read book Handbook of Bibliometric Indicators written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2016-08-22 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: At last, the first systematic guide to the growing jungle of citation indices and other bibliometric indicators. Written with the aim of providing a complete and unbiased overview of all available statistical measures for scientific productivity, the core of this reference is an alphabetical dictionary of indices and other algorithms used to evaluate the importance and impact of researchers and their institutions. In 150 major articles, the authors describe all indices in strictly mathematical terms without passing judgement on their relative merit. From widely used measures, such as the journal impact factor or the h-index, to highly specialized indices, all indicators currently in use in the sciences and humanities are described, and their application explained. The introductory section and the appendix contain a wealth of valuable supporting information on data sources, tools and techniques for bibliometric and scientometric analysis - for individual researchers as well as their funders and publishers.

The Handbook of Medicinal Chemistry

Author : Andrew Davis
Publisher : Royal Society of Chemistry
ISBN 13 : 1782621830
Total Pages : 789 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis The Handbook of Medicinal Chemistry by : Andrew Davis

Download or read book The Handbook of Medicinal Chemistry written by Andrew Davis and published by Royal Society of Chemistry. This book was released on 2015-07-07 with total page 789 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug discovery is a constantly developing and expanding area of research. Developed to provide a comprehensive guide, the Handbook of Medicinal Chemistry covers the past, present and future of the entire drug development process. Highlighting the recent successes and failures in drug discovery, the book helps readers to understand the factors governing modern drug discovery from the initial concept through to a marketed medicine. With chapters covering a wide range of topics from drug discovery processes and optimization, development of synthetic routes, pharmaceutical properties and computational biology, the handbook aims to enable medicinal chemists to apply their academic understanding to every aspect of drug discovery. Each chapter includes expert advice to not only provide a rigorous understanding of the principles being discussed, but to provide useful hints and tips gained from within the pharmaceutical industry. This expertise, combined with project case studies, highlighting and discussing all areas of successful projects, make this an essential handbook for all those involved in pharmaceutical development.

Recent Advances in QSAR Studies

Author : Tomasz Puzyn
Publisher : Springer Science & Business Media
ISBN 13 : 1402097832
Total Pages : 428 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Recent Advances in QSAR Studies by : Tomasz Puzyn

Download or read book Recent Advances in QSAR Studies written by Tomasz Puzyn and published by Springer Science & Business Media. This book was released on 2010-01-19 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

A Practical Guide to Rational Drug Design

Author : Sun Hongmao
Publisher : Woodhead Publishing
ISBN 13 : 0081001053
Total Pages : 293 pages
Book Rating : 4.0/5 (81 download)

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Book Synopsis A Practical Guide to Rational Drug Design by : Sun Hongmao

Download or read book A Practical Guide to Rational Drug Design written by Sun Hongmao and published by Woodhead Publishing. This book was released on 2015-10-05 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

UHMWPE Biomaterials Handbook

Author : Steven M. Kurtz
Publisher : Academic Press
ISBN 13 : 008088444X
Total Pages : 564 pages
Book Rating : 4.0/5 (88 download)

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Book Synopsis UHMWPE Biomaterials Handbook by : Steven M. Kurtz

Download or read book UHMWPE Biomaterials Handbook written by Steven M. Kurtz and published by Academic Press. This book was released on 2009-04-27 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: UHMWPE Biomaterials Handbook describes the science, development, properties and application of of ultra-high molecular weight polyethylene (UHMWPE) used in artificial joints. This material is currently used in 1.4 million patients around the world every year for use in the hip, knee, upper extremities, and spine. Since the publication of the 1st edition there have been major advances in the development and clinical adoption of highly crosslinked UHMWPE for hip and knee replacement. There has also been a major international effort to introduce Vitamin E stabilized UHMWPE for patients. The accumulated knowledge on these two classes of materials are a key feature of the 2nd edition, along with an additional 19 additional chapters providing coverage of the key engineering aspects (biomechanical and materials science) and clinical/biological performance of UHMWPE, providing a more complete reference for industrial and academic materials specialists, and for surgeons and clinicians who require an understanding of the biomaterials properties of UHMWPE to work successfully on patient applications. The UHMWPE Handbook is the comprehensive reference for professionals, researchers, and clinicians working with biomaterials technologies for joint replacement New to this edition: 19 new chapters keep readers up to date with this fast moving topic, including a new section on UHMWPE biomaterials; highly crosslinked UHMWPE for hip and knee replacement; Vitamin E stabilized UHMWPE for patients; clinical performance, tribology an biologic interaction of UHMWPE State-of-the-art coverage of UHMWPE technology, orthopedic applications, biomaterial characterisation and engineering aspects from recognised leaders in the field

Bioisosteres in Medicinal Chemistry

Author : Nathan Brown
Publisher : John Wiley & Sons
ISBN 13 : 3527654321
Total Pages : 249 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Bioisosteres in Medicinal Chemistry by : Nathan Brown

Download or read book Bioisosteres in Medicinal Chemistry written by Nathan Brown and published by John Wiley & Sons. This book was released on 2012-06-18 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written with the practicing medicinal chemist in mind, this is the first modern handbook to systematically address the topic of bioisosterism. As such, it provides a ready reference on the principles and methods of bioisosteric replacement as a key tool in preclinical drug development. The first part provides an overview of bioisosterism, classical bioisosteres and typical molecular interactions that need to be considered, while the second part describes a number of molecular databases as sources of bioisosteric identification and rationalization. The third part covers the four key methodologies for bioisostere identification and replacement: physicochemical properties, topology, shape, and overlays of protein-ligand crystal structures. In the final part, several real-world examples of bioisosterism in drug discovery projects are discussed. With its detailed descriptions of databases, methods and real-life case studies, this is tailor-made for busy industrial researchers with little time for reading, while remaining easily accessible to novice drug developers due to its systematic structure and introductory section.

Molecular Modeling

Author : Hans-Dieter Höltje
Publisher : John Wiley & Sons
ISBN 13 : 3527614761
Total Pages : 206 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Molecular Modeling by : Hans-Dieter Höltje

Download or read book Molecular Modeling written by Hans-Dieter Höltje and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Handbook of Temperament

Author : Marcel Zentner
Publisher : Guilford Press
ISBN 13 : 1462506488
Total Pages : 770 pages
Book Rating : 4.4/5 (625 download)

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Book Synopsis Handbook of Temperament by : Marcel Zentner

Download or read book Handbook of Temperament written by Marcel Zentner and published by Guilford Press. This book was released on 2012-07-26 with total page 770 pages. Available in PDF, EPUB and Kindle. Book excerpt: Timely and authoritative, this unique handbook explores the breadth of current knowledge on temperament, from foundational theory and research to clinical applications. Leaders in the field examine basic temperament traits, assessment methods, and what brain imaging and molecular genetics reveal about temperament's biological underpinnings. The book considers the pivotal role of temperament in parent?child interactions, attachment, peer relationships, and the development of adolescent and adult personality and psychopathology. Innovative psychological and educational interventions that take temperament into account are reviewed. Integrative in scope, the volume features extensive cross-referencing among chapters and a forward-looking summary chapter.

Illustrated Handbook of Physical-chemical Properties and Environmental Fate for Organic Chemicals: Volatile organic chemicals

Author : Donald Mackay
Publisher :
ISBN 13 :
Total Pages : 936 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Illustrated Handbook of Physical-chemical Properties and Environmental Fate for Organic Chemicals: Volatile organic chemicals by : Donald Mackay

Download or read book Illustrated Handbook of Physical-chemical Properties and Environmental Fate for Organic Chemicals: Volatile organic chemicals written by Donald Mackay and published by . This book was released on 1992 with total page 936 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vol. 4 includes a computer disk which contains the programs used to calculate environmental fate.

Applied Chemoinformatics

Author : Thomas Engel
Publisher : John Wiley & Sons
ISBN 13 : 352734201X
Total Pages : 660 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Applied Chemoinformatics by : Thomas Engel

Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-06-05 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Computational Drug Design

Author : D. C. Young
Publisher : John Wiley & Sons
ISBN 13 : 9780470451847
Total Pages : 344 pages
Book Rating : 4.4/5 (518 download)

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Book Synopsis Computational Drug Design by : D. C. Young

Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Molecular Structure

Author : Norman L. Allinger
Publisher : John Wiley & Sons
ISBN 13 : 1118043529
Total Pages : 356 pages
Book Rating : 4.1/5 (18 download)

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Book Synopsis Molecular Structure by : Norman L. Allinger

Download or read book Molecular Structure written by Norman L. Allinger and published by John Wiley & Sons. This book was released on 2010-12-15 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.