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Mathematical Chemistry And Chemoinformatics

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Author: Adalbert Kerber
Publisher: Walter de Gruyter
ISBN: 3110254077
Size: 70.51 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 520
View: 7195


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: 1681080524
Size: 63.23 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 354
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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

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: 47.71 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 376
View: 5722


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

Methodologies And Applications For Chemoinformatics And Chemical Engineering

Methodologies and Applications for Chemoinformatics and Chemical Engineering PDF

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Author: Haghi, A. K.
Publisher: IGI Global
ISBN: 1466640111
Size: 18.14 MB
Format: PDF, ePub, Docs
Category : Technology & Engineering
Languages : en
Pages : 500
View: 715


In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.

Chemometrics And Chemoinformatics

Chemometrics and Chemoinformatics PDF

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Author: Barry K. Lavine
Publisher: Amer Chemical Society
ISBN:
Size: 34.40 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 204
View: 4968


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

Mathematical Stereochemistry

Mathematical Stereochemistry PDF

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Author: Shinsaku Fujita
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311036669X
Size: 43.83 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 455
View: 2673


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: 33.69 MB
Format: PDF
Category : Science
Languages : en
Pages : 255
View: 5954


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: 12.59 MB
Format: PDF, Mobi
Category : Academic libraries
Languages : en
Pages :
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Chemoinformatics

Chemoinformatics PDF

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Author: Johann Gasteiger
Publisher: John Wiley & Sons
ISBN: 3527606505
Size: 57.67 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 680
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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.

Physics And Chemistry Of Classical Materials

Physics and Chemistry of Classical Materials PDF

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Author: Ewa Klodzinska
Publisher: CRC Press
ISBN: 1482257637
Size: 50.23 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 310
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This book provides a comprehensive presentation of the concepts, properties, and applications of classical materials. It also provides the first unified treatment for the broad subject of classical materials. The authors use a fundamental approach to define the structure and properties of a wide range of solids on the basis of the local chemical bonding and atomic order present in the material. Emphasizing the physical and chemical origins of different material properties, this important volume focuses on the most technologically important materials being utilized and developed by scientists and engineers. This new book: • Provides a collection of chapters that highlight some important areas of current interest in polymer products and chemical processes •Focuses on topics with more advanced methods • Emphasizes precise mathematical development and actual experimental details • Analyzes theories to formulate and prove the physicochemical principles • Provides an up-to-date and thorough exposition of the present state of the art of complex materials • Familiarizes the reader with new aspects of the techniques used in the examination of polymers, including chemical, physicochemical, and purely physical methods of examination • Describes the types of techniques now available to the chemist and technician and discusses their capabilities, limitations, and applications This book presents peer-reviewed chapters and survey articles on review, research, and development in the fields of classical materials. The wide coverage makes this book an excellent reference book for researchers and graduate students on the subject. The new topics covered in this book will be an excellent resource for industries and academic researchers as well.

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: 62.27 MB
Format: PDF, Kindle
Category : Chemistry
Languages : en
Pages :
View: 3442



Chemoinformatics

Chemoinformatics PDF

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Author: Jürgen Bajorath
Publisher: Springer Science & Business Media
ISBN: 1592598021
Size: 59.64 MB
Format: PDF
Category : Medical
Languages : en
Pages : 524
View: 2365


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. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.

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