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Mathematical Chemistry And Chemoinformatics

Mathematical Chemistry and Chemoinformatics PDF

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Author: Adalbert Kerber
Publisher: Walter de Gruyter
ISBN: 3110254077
Size: 54.47 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 520
View: 147


More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

Advances In Mathematical Chemistry And Applications

Advances in Mathematical Chemistry and Applications  PDF

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Author: Subhash C. Basak
Publisher: Elsevier
ISBN: 1681081970
Size: 37.92 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 376
View: 594


Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology

Advances In Mathematical Chemistry And Applications

Advances in Mathematical Chemistry and Applications  PDF

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Author: Subhash C. Basak
Publisher: Elsevier
ISBN: 1681080524
Size: 72.40 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 354
View: 6607


Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more. Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology

Mathematical Stereochemistry

Mathematical Stereochemistry PDF

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Author: Shinsaku Fujita
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311036669X
Size: 71.71 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 455
View: 1764


Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics. The author develops novel interdisciplinary approaches to group theory (Fujita’s unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers functions as a rational theoretical foundation for remedying conceptual faults and misleading terminology caused by conventional application of the theories of van’t Hoff and Le Bel. This book indicates that classic descriptions on organic and stereochemistry in textbooks should be thoroughly revised in conceptionally deeper levels. The proposed intermediate concept causes a paradigm shift leading to the reconstruction of modern stereochemistry on the basis of mathematical formulations. •Provides a new theoretical framework for the reorganization of mathematical stereochemistry. •Covers point-groups and permutation symmetry and exemplifies the concepts using organic molecules and inorganic complexes. •Theoretical foundations of modern stereochemistry for chemistry students and researchers, as well as mathematicians interested in chemical application of mathematics. Shinsaku Fujita has been Professor of Information Chemistry and Materials Technology at the Kyoto Institute of Technology from 1997-2007; before starting the Shonan Institute of Chemoinformatics and Mathematical Chemistry as a private laboratory.

An Introduction To Chemoinformatics

An Introduction to Chemoinformatics PDF

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Author: Andrew R. Leach
Publisher: Springer
ISBN: 1402062915
Size: 71.51 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 255
View: 6879


This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. 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.

Choice

Choice PDF

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Author:
Publisher:
ISBN:
Size: 39.70 MB
Format: PDF, ePub, Docs
Category : Academic libraries
Languages : en
Pages :
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Handbook Of Chemoinformatics Algorithms

Handbook of Chemoinformatics Algorithms PDF

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Author: Jean-Loup Faulon
Publisher: CRC Press
ISBN: 9781420082999
Size: 76.88 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 454
View: 1790


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

Chemometrics And Chemoinformatics

Chemometrics and Chemoinformatics PDF

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Author: Barry K. Lavine
Publisher: Amer Chemical Society
ISBN:
Size: 68.90 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 204
View: 4982


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

Applied Chemistry And Chemical Engineering Volume 1

Applied Chemistry and Chemical Engineering  Volume 1 PDF

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Author: A. K. Haghi
Publisher: CRC Press
ISBN: 1315341433
Size: 64.38 MB
Format: PDF, ePub, Mobi
Category : Mathematics
Languages : en
Pages : 316
View: 1654


This new book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. It presents a modern approach to modeling and calculation and also looks at experimental design in applied chemistry and chemical engineering. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior. Providing numerous comparisons of different methods with one another and with different experiments, not only does this book summarize the classical theories, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas of chemistry and chemical engineering science, which have important application to practice, are discussed. Applied Chemistry and Chemical Engineering: Volume 1: Mathematical and Analytical Techniques provides valuable information for chemical engineers and researchers as well as for graduate students. It demonstrates the progress and promise for developing chemical materials that seem capable of moving this field from laboratory-scale prototypes to actual industrial applications. Volume 2 will focus principles and methodologies in applied chemistry and chemical engineering.

Bulletin Of The Chemical Society Of Japan

Bulletin of the Chemical Society of Japan PDF

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Author: Nihon Kagakkai
Publisher:
ISBN:
Size: 45.89 MB
Format: PDF, ePub
Category : Chemistry
Languages : en
Pages :
View: 5076



Thermodynamik Technischer Gasreaktionen

Thermodynamik Technischer Gasreaktionen PDF

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Author: Fritz Haber
Publisher: BoD – Books on Demand
ISBN: 3864448425
Size: 43.25 MB
Format: PDF, Kindle
Category :
Languages : de
Pages : 316
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Fritz Haber erhielt 1919 den Nobelpreis für Chemie. Dieses ursprünglich 1905 erschienene Werk enthält "sieben Vorlesungen".

Applied Chemistry And Chemical Engineering Volume 3

Applied Chemistry and Chemical Engineering  Volume 3 PDF

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Author: A. K. Haghi
Publisher: CRC Press
ISBN: 177188567X
Size: 40.63 MB
Format: PDF, ePub, Mobi
Category : Mathematics
Languages : en
Pages : 390
View: 5140


Understanding mathematical modeling is fundamental in chemical engineering. This book reviews, introduces, and develops the mathematical models that are most frequently encountered in sophisticated chemical engineering domains. The volume provides a collection of models illustrating the power and richness of the mathematical sciences in supplying insight into the operation of important real-world systems. It fills a gap within modeling texts, focusing on applications across a broad range of disciplines. The first part of the book discusses the general components of the modeling process and highlights the potential of modeling in the production of nanofibers. These chapters discuss the general components of the modeling process and the evolutionary nature of successful model building in the electrospinning process. Electrospinning is the most versatile technique for the preparation of continuous nanofibers obtained from numerous materials. This section of book summarizes the state-of-the art in electrospinning as well as updates on theoretical aspects and applications. Part 2 of the book presents a selection of special topics on issues in applied chemistry and chemical engineering, including nanocomposite coating processes by electrocodeposition method, entropic factors conformational interactions, and the application of artificial neural network and meta-heuristic algorithms. This volume covers a wide range of topics in mathematical modeling, computational science, and applied mathematics. It presents a wealth of new results in the development of modeling theories and methods, advancing diverse areas of applications and promoting interdisciplinary interactions between mathematicians, scientists, engineers and representatives from other disciplines.

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