Mathematical Chemistry And Chemoinformatics

Author : Adalbert Kerber
Publisher : Walter de Gruyter
ISBN 13 : 3110254077
Total Pages : 521 pages
Book Rating : 4.75/5 ( download)

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Download or read book Mathematical Chemistry and Chemoinformatics written by Adalbert Kerber and published by Walter de Gruyter. This book was released on 2013-12-12 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Andrew R. Leach
Publisher : Springer
ISBN 13 : 1402062915
Total Pages : 255 pages
Book Rating : 4.19/5 ( download)

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Download or read book An Introduction to Chemoinformatics written by Andrew R. Leach and published by Springer. This book was released on 2007-09-04 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Subhash C. Basak
Publisher : Elsevier
ISBN 13 : 1681081970
Total Pages : 378 pages
Book Rating : 4.77/5 ( download)

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Download or read book Advances in Mathematical Chemistry and Applications: Volume 1 written by Subhash C. Basak and published by Elsevier. This book was released on 2016-02-11 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : A. K. Haghi
Publisher : Nova Science Publishers
ISBN 13 : 9781621009986
Total Pages : 0 pages
Book Rating : 4.8X/5 ( download)

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Download or read book Handbook of Research on Chemoinformatics and Chemical Engineering written by A. K. Haghi and published by Nova Science Publishers. This book was released on 2012-01-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. From theoretical chemistry and quantum chemistry to applied fields such as molecular modelling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. This book reviews research on chemoinformatics and chemical engineering that has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.

Author : Shinsaku Fujita
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110728230
Total Pages : 529 pages
Book Rating : 4.31/5 ( download)

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Download or read book Mathematical Stereochemistry written by Shinsaku Fujita and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-09-20 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chirality and stereogenicity are closely related concepts and their differentiation and description is still a challenge in chemoinformatics. In his 2015 book, Fujita developed a new stereoisogram approach that provided theoretical framework for mathematical aspects of modern stereochemistry. This new edition includes a new chapter on Computer-Oriented Representations developed by the author based on Groups, Algorithms, Programming (GAP) system.

Author : Subhash C. Basak
Publisher : Bentham Science Publishers
ISBN 13 : 9781681080536
Total Pages : 0 pages
Book Rating : 4.32/5 ( download)

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Download or read book Advances in Mathematical Chemistry and Applications: Volume 2 written by Subhash C. Basak and published by Bentham Science Publishers. This book was released on 2016-01-20 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Barry A. Bunin
Publisher : Springer Science & Business Media
ISBN 13 : 1402050011
Total Pages : 303 pages
Book Rating : 4.15/5 ( download)

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Download or read book Chemoinformatics: Theory, Practice, & Products written by Barry A. Bunin and published by Springer Science & Business Media. This book was released on 2006-11-23 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.

Author : Barry K. Lavine
Publisher : American Chemical Society
ISBN 13 :
Total Pages : 224 pages
Book Rating : 4.33/5 ( download)

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Download or read book Chemometrics and Chemoinformatics written by Barry K. Lavine and published by American Chemical Society. This book was released on 2005-11-24 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics and Chemoinformatics will provide chemists and other scientists with the fundamental knowledge on chemometrics coupled with chemoinformatics.

Author : Eva Perlt
Publisher : Springer Nature
ISBN 13 : 303067262X
Total Pages : 255 pages
Book Rating : 4.21/5 ( download)

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Download or read book Basis Sets in Computational Chemistry written by Eva Perlt and published by Springer Nature. This book was released on 2021-05-06 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 9783527628773
Total Pages : 1257 pages
Book Rating : 4.70/5 ( download)

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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.