Mathematical Chemistry And Chemoinformatics

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Mathematical Chemistry and Chemoinformatics

Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski
Mathematical Chemistry and Chemoinformatics Book PDF

Author : Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski
Publisher : Walter de Gruyter
Page : 521 pages
File Size : 51,7 Mb
Release : 2013-12-12
Category : Science
ISBN : 9783110254075

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Mathematical Chemistry and Chemoinformatics by Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski Pdf

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.

An Introduction to Chemoinformatics

Andrew R. Leach,V.J. Gillet
An Introduction to Chemoinformatics Book PDF

Author : Andrew R. Leach,V.J. Gillet
Publisher : Springer
Page : 255 pages
File Size : 40,6 Mb
Release : 2007-09-04
Category : Science
ISBN : 9781402062919

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An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf

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.

Advances in Mathematical Chemistry and Applications: Volume 1

Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Advances in Mathematical Chemistry and Applications Volume 1 Book PDF

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 378 pages
File Size : 49,7 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681081977

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Advances in Mathematical Chemistry and Applications: Volume 1 by Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces Pdf

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

Handbook of Research on Chemoinformatics and Chemical Engineering

A. K. Haghi
Handbook of Research on Chemoinformatics and Chemical Engineering Book PDF

Author : A. K. Haghi
Publisher : Nova Science Publishers
Page : 0 pages
File Size : 49,8 Mb
Release : 2012-01-26
Category : Chemical engineering
ISBN : 162100998X

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Handbook of Research on Chemoinformatics and Chemical Engineering by A. K. Haghi Pdf

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.

Mathematical Stereochemistry

Shinsaku Fujita
Mathematical Stereochemistry Book PDF

Author : Shinsaku Fujita
Publisher : Walter de Gruyter GmbH & Co KG
Page : 529 pages
File Size : 51,7 Mb
Release : 2021-09-20
Category : Science
ISBN : 9783110728231

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Mathematical Stereochemistry by Shinsaku Fujita Pdf

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.

Chemoinformatics: Theory, Practice, & Products

Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath
Chemoinformatics Theory Practice Products Book PDF

Author : Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 303 pages
File Size : 45,8 Mb
Release : 2006-11-23
Category : Science
ISBN : 9781402050015

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Chemoinformatics: Theory, Practice, & Products by Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath Pdf

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.

Advances in Mathematical Chemistry and Applications: Volume 2

Subhash C. Basak,Guillermo Restrepo,Jose L Villaveces
Advances in Mathematical Chemistry and Applications Volume 2 Book PDF

Author : Subhash C. Basak,Guillermo Restrepo,Jose L Villaveces
Publisher : Bentham Science Publishers
Page : 0 pages
File Size : 55,9 Mb
Release : 2016-01-20
Category : Mathematics
ISBN : 1681080532

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Advances in Mathematical Chemistry and Applications: Volume 2 by Subhash C. Basak,Guillermo Restrepo,Jose L Villaveces Pdf

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.

Chemometrics and Chemoinformatics

Barry K. Lavine
Chemometrics and Chemoinformatics Book PDF

Author : Barry K. Lavine
Publisher : American Chemical Society
Page : 224 pages
File Size : 50,7 Mb
Release : 2005-11-24
Category : Science
ISBN : UOM:39015062426633

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Chemometrics and Chemoinformatics by Barry K. Lavine Pdf

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

Basis Sets in Computational Chemistry

Eva Perlt
Basis Sets in Computational Chemistry Book PDF

Author : Eva Perlt
Publisher : Springer Nature
Page : 255 pages
File Size : 42,5 Mb
Release : 2021-05-06
Category : Science
ISBN : 9783030672621

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Basis Sets in Computational Chemistry by Eva Perlt Pdf

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.

Cheminformatics and Its Applications

Amalia Stefaniu,Azhar Rasul,Ghulam Hussain
Cheminformatics and Its Applications Book PDF

Author : Amalia Stefaniu,Azhar Rasul,Ghulam Hussain
Publisher : Unknown
Page : 190 pages
File Size : 42,8 Mb
Release : 2020
Category : Electronic
ISBN : 1838800689

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Cheminformatics and Its Applications by Amalia Stefaniu,Azhar Rasul,Ghulam Hussain Pdf

Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.

Introduction to Computational Chemistry

Frank Jensen
Introduction to Computational Chemistry Book PDF

Author : Frank Jensen
Publisher : John Wiley & Sons
Page : 662 pages
File Size : 54,9 Mb
Release : 2017-02-06
Category : Science
ISBN : 9781118825990

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Introduction to Computational Chemistry by Frank Jensen Pdf

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Mathematical Processing of Spectral Data in Analytical Chemistry

Joseph Dubrovkin
Mathematical Processing of Spectral Data in Analytical Chemistry Book PDF

Author : Joseph Dubrovkin
Publisher : Cambridge Scholars Publishing
Page : 379 pages
File Size : 46,6 Mb
Release : 2019-01-22
Category : Science
ISBN : 9781527526662

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Mathematical Processing of Spectral Data in Analytical Chemistry by Joseph Dubrovkin Pdf

This book will appeal to both practitioners and researchers in industrial and university analytical laboratories, as well as students specializing in analytical spectroscopy and chemometrics. The subjects covered include the advanced principles of calibration (univariate and multivariate) and the estimation of the peak parameters in spectra with overlapping components. This book differs from existing studies on the subject in that it provides easily reproducible computer calculations illustrating its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in analytical spectrometry and chemometrics.

Computational Chemistry

Errol G. Lewars
Computational Chemistry Book PDF

Author : Errol G. Lewars
Publisher : Springer
Page : 728 pages
File Size : 44,5 Mb
Release : 2016-09-20
Category : Science
ISBN : 9783319309163

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Computational Chemistry by Errol G. Lewars Pdf

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.

Computational Chemistry

Errol G. Lewars
Computational Chemistry Book PDF

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 40,7 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

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Computational Chemistry by Errol G. Lewars Pdf

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Molecular Descriptors for Chemoinformatics

Roberto Todeschini,Viviana Consonni
Molecular Descriptors for Chemoinformatics Book PDF

Author : Roberto Todeschini,Viviana Consonni
Publisher : John Wiley & Sons
Page : 1257 pages
File Size : 41,5 Mb
Release : 2009-10-30
Category : Science
ISBN : 3527628770

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Molecular Descriptors for Chemoinformatics by Roberto Todeschini,Viviana Consonni Pdf

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.