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Chemoinformatics: A Textbook, Johann Gasteiger


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Автор: Johann Gasteiger
Название:  Chemoinformatics: A Textbook   (Джоанн Гастейгер: Хемоинформатика)
Издательство: Wiley
Классификация:
Химия
Промышленная химия
Информатика И Информационные Технологии

ISBN: 3527306811
ISBN-13(EAN): 9783527306817
ISBN: 3-527-30681-1
ISBN-13(EAN): 978-3-527-30681-7
Обложка/Формат: Paperback
Страницы: 680
Вес: 1.236 кг.
Дата издания: 07.10.2003
Язык: ENG
Иллюстрации: Illustrations, ports.
Размер: 24.28 x 17.63 x 3.99 cm
Читательская аудитория: Professional & vocational
Подзаголовок: A textbook
Ссылка на Издательство: Link
Рейтинг:
Поставляется из: Англии
Описание: This first work to be devoted entirely to this increasingly important field, the Textbook provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A hands-on approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the Handbook of Chemoinformatics, which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.
Дополнительное описание: Кол-во стр.: 680
Формат: 240 x 170
Дата издания: 2003
Илюстрации: Illustrations, portraits
Вес: 1425
Круг читателей: undergraduate; postgraduate; research, professional





Tutorials in Chemoinformatics

Автор: Alexandre Varnek
Название: Tutorials in Chemoinformatics
ISBN: 1119137969 ISBN-13(EAN): 9781119137962
Издательство: Wiley
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Цена: 8151 р.
Наличие на складе: Есть у поставщика Поставка под заказ.

Описание: 30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Chemoinformatics: Case studies and Pharmaceutical Applications

Автор: Bajorath
Название: Chemoinformatics: Case studies and Pharmaceutical Applications
ISBN: 1118139100 ISBN-13(EAN): 9781118139103
Издательство: Wiley
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Цена: 10659 р.
Наличие на складе: Поставка под заказ.

Описание: The first guide to address the strengths, weaknesses, case studies, and applications of cheminformatics approaches to drug discovery, Chemoinformatics addresses how these in silico techniques are applied in both academic and industrial research environments.

Chemoinformatics

Название: Chemoinformatics
ISBN: 1926895231 ISBN-13(EAN): 9781926895239
Издательство: Taylor&Francis
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Цена: 12018 р.
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Описание: Chemoinformatics: Advanced Control and Computational Techniques provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in the industy are presented, along with current practices and current research. The book also provides practical experience of commercially available systems and includes small-scale chemoinformatics-related projects. The book offers scope for academics, researchers, and engineering professionals. Chapters range from new methods to novel applications of existing methods and help provide an understanding of the material and/or structural behavior of new and advanced systems. It includes innovative chapters on the growth of educational, scientific, and industrial research activities among chemical engineers. It provides the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.

Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, 2nd, Revised and Enlarged Edition

Автор: Todeschini
Название: Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, 2nd, Revised and Enlarged Edition
ISBN: 3527318526 ISBN-13(EAN): 9783527318520
Издательство: Wiley
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Цена: 37098 р.
Наличие на складе: Поставка под заказ.

Описание: 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.

Chemoinformatics and Computational Chemical Biology

Автор: Bajorath
Название: Chemoinformatics and Computational Chemical Biology
ISBN: 1607618389 ISBN-13(EAN): 9781607618386
Издательство: Springer
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Цена: 20569 р.
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Описание: Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology™ series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.

Handbook of Chemoinformatics Algorithms

Автор: Faulon
Название: Handbook of Chemoinformatics Algorithms
ISBN: 1420082922 ISBN-13(EAN): 9781420082920
Издательство: Taylor&Francis
Рейтинг:
Цена: 12540 р.
Наличие на складе: Невозможна поставка.

Описание: This handbook provides an overview of the most common chemoinformatics algorithms in a single source. It explains how algorithms and graph theory are applied to chemical problems, such as structure–activity/property predictions. The book describes virtual screening techniques, docking methods, inverse-QSAR methods, de novo design algorithms, sequence alignment algorithms, and classical machine learning algorithms. Along with reviewing open source software and databases, it also explores the development and validation of QSAR models and covers applications in combinatorial library design, synthesis design, biological network inference, and systems biology.

An Introduction to Chemoinformatics

Автор: Leach Andrew R., Gillet Valerie J.
Название: An Introduction to Chemoinformatics
ISBN: 1402013477 ISBN-13(EAN): 9781402013478
Издательство: Springer
Рейтинг:
Цена: 8738 р.
Наличие на складе: Есть у поставщика Поставка под заказ.

Описание: Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.

Chemoinformatics / Concepts, Methods, and Tools for Drug Discovery

Автор: Bajorath JГјrgen
Название: Chemoinformatics / Concepts, Methods, and Tools for Drug Discovery
ISBN: 1588292614 ISBN-13(EAN): 9781588292612
Издательство: Springer
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Цена: 15427 р.
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Описание: Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.

Handbook of Chemoinformatics: From Data to Knowledge, 4 Volume Set

Автор: Johann Gasteiger
Название: Handbook of Chemoinformatics: From Data to Knowledge, 4 Volume Set
ISBN: 3527306803 ISBN-13(EAN): 9783527306800
Издательство: Wiley
Цена: 50683 р.
Наличие на складе: Поставка под заказ.

Описание: Covering the application of computer-aided methods to chemical problems, such as structural databases, spectra interpretation, predicting chemical properties and molecular shapes, this three-volume work provides both newcomers and advanced users as well as lecturers with a profound and comprehensive overview of this increasingly important field.
Closely related to practice, this handbook leads readers step-by-step through:
· Representation of molecular structures
· Data types
· Databases/ Datasources
· Search methods
· Methods for data analysis
· Applications
In addition, tutorials teach future users how to use different chemoinformatic tools, while many aspects are treated in special supplementary chapters, such that even specialists learn of the latest developments and trends.

Chemometrics and Chemoinformatics

Автор: Lavine, Barry K.
Название: Chemometrics and Chemoinformatics
ISBN: 0841238588 ISBN-13(EAN): 9780841238589
Издательство: Oxford Academ
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Цена: 6141 р.
Наличие на складе: Невозможна поставка.

Описание: Chemometrics and Chemoinformatics will provide chemists and other scientists with the fundamental knowledge on chemometrics coupled with chemoinformatics.

Chemoinformatics in Drug Discovery

Автор: Tudor I. Oprea
Название: Chemoinformatics in Drug Discovery
ISBN: 3527307532 ISBN-13(EAN): 9783527307531
Издательство: Wiley
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Цена: 23513 р.
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Описание: This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Cheminformatics experts from large pharmaceutical companies, as well as from cheminformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process.
With the user rather than the developer of cheminformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using cheminformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.
An invaluable resource for drug developers and medicinal chemists in academia and industry.

An Introduction to Chemoinformatics

Автор: Leach
Название: An Introduction to Chemoinformatics
ISBN: 1402062907 ISBN-13(EAN): 9781402062902
Издательство: Springer
Рейтинг:
Цена: 4805 р.
Наличие на складе: Есть у поставщика Поставка под заказ.

Описание: Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.


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