Chemometrics And Chemoinformatics

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Chemometrics and Cheminformatics in Aquatic Toxicology

Kunal Roy
Chemometrics and Cheminformatics in Aquatic Toxicology Book PDF

Author : Kunal Roy
Publisher : John Wiley & Sons
Page : 596 pages
File Size : 55,6 Mb
Release : 2022-01-06
Category : Science
ISBN : 9781119681595

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Chemometrics and Cheminformatics in Aquatic Toxicology by Kunal Roy Pdf

CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Chemometrics and Chemoinformatics

Barry K. Lavine
Chemometrics and Chemoinformatics Book PDF

Author : Barry K. Lavine
Publisher : American Chemical Society
Page : 224 pages
File Size : 46,6 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.

Chemometrics in Practical Applications

Kurt Varmuza
Chemometrics in Practical Applications Book PDF

Author : Kurt Varmuza
Publisher : BoD – Books on Demand
Page : 342 pages
File Size : 44,8 Mb
Release : 2012-03-23
Category : Science
ISBN : 9789535104384

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Chemometrics in Practical Applications by Kurt Varmuza Pdf

In the book "Chemometrics in practical applications", various practical applications of chemometric methods in chemistry, biochemistry and chemical technology are presented, and selected chemometric methods are described in tutorial style. The book contains 14 independent chapters and is devoted to filling the gap between textbooks on multivariate data analysis and research journals on chemometrics and chemoinformatics.

Applied Chemoinformatics

Thomas Engel,Johann Gasteiger
Applied Chemoinformatics Book PDF

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 660 pages
File Size : 50,5 Mb
Release : 2018-06-05
Category : Science
ISBN : 9783527342013

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Applied Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

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 : 42,6 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.

Chemoinformatics

Jürgen Bajorath
Chemoinformatics Book PDF

Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 47,9 Mb
Release : 2008-02-04
Category : Medical
ISBN : 9781592598021

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Chemoinformatics by Jürgen Bajorath Pdf

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Chemometrics with R

Ron Wehrens
Chemometrics with R Book PDF

Author : Ron Wehrens
Publisher : Springer Science & Business Media
Page : 289 pages
File Size : 51,6 Mb
Release : 2011-01-20
Category : Science
ISBN : 9783642178412

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Chemometrics with R by Ron Wehrens Pdf

"Chemometrics with R" offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a complete description of the general data analysis paradigm, from exploratory analysis to modeling to validation. Several more specific topics from the area of chemometrics are included in a special section. The corresponding R code is provided for all the examples in the book; scripts, functions and data are available in a separate, publicly available R package. For researchers working in the life sciences, the book can also serve as an easy-to-use primer on R.

Comprehensive Chemometrics

Anonim
Comprehensive Chemometrics Book PDF

Author : Anonim
Publisher : Elsevier
Page : 2880 pages
File Size : 52,5 Mb
Release : 2009-03-09
Category : Science
ISBN : 9780444527011

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Comprehensive Chemometrics by Anonim Pdf

Designed to serve as the first point of reference on the subject, Comprehensive Chemometrics presents an integrated summary of the present state of chemical and biochemical data analysis and manipulation. The work covers all major areas ranging from statistics to data acquisition, analysis, and applications. This major reference work provides broad-ranging, validated summaries of the major topics in chemometrics—with chapter introductions and advanced reviews for each area. The level of material is appropriate for graduate students as well as active researchers seeking a ready reference on obtaining and analyzing scientific data. Features the contributions of leading experts from 21 countries, under the guidance of the Editors-in-Chief and a team of specialist Section Editors: L. Buydens; D. Coomans; P. Van Espen; A. De Juan; J.H. Kalivas; B.K. Lavine; R. Leardi; R. Phan-Tan-Luu; L.A. Sarabia; and J. Trygg Examines the merits and limitations of each technique through practical examples and extensive visuals: 368 tables and more than 1,300 illustrations (750 in full color) Integrates coverage of chemical and biological methods, allowing readers to consider and test a range of techniques Consists of 2,200 pages and more than 90 review articles, making it the most comprehensive work of its kind Offers print and online purchase options, the latter of which delivers flexibility, accessibility, and usability through the search tools and other productivity-enhancing features of ScienceDirect

Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques

Lodhi, Huma,Yamanishi, Yoshihiro
Chemoinformatics and Advanced Machine Learning Perspectives Complex Computational Methods and Collaborative Techniques Book PDF

Author : Lodhi, Huma,Yamanishi, Yoshihiro
Publisher : IGI Global
Page : 418 pages
File Size : 41,7 Mb
Release : 2010-07-31
Category : Computers
ISBN : 9781615209125

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Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques by Lodhi, Huma,Yamanishi, Yoshihiro Pdf

"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.

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 : 50,7 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.

Chemoinformatics

Thomas Engel,Johann Gasteiger
Chemoinformatics Book PDF

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 611 pages
File Size : 45,9 Mb
Release : 2018-12-10
Category : Science
ISBN : 9783527331093

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Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Von den Grundlagen zu Methoden - dieses Fachbuch, übersichtlich und didaktisch klar gegliedert, ist eine maßgebliche Handreichung mit allem Wissenswerten und Erläuterungen der Tools in diesem Fachgebiet.

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 : 40,6 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.

Chemometrics with R

Ron Wehrens
Chemometrics with R Book PDF

Author : Ron Wehrens
Publisher : Springer Nature
Page : 315 pages
File Size : 49,8 Mb
Release : 2020-08-20
Category : Medical
ISBN : 9783662620274

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Chemometrics with R by Ron Wehrens Pdf

This book offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection). It also includes a special section discussing several more specific topics in the area of chemometrics, such as outlier detection, and biomarker identification. The corresponding R code is provided for all the examples in the book; and scripts, functions and data are available in a separate R package. This second revised edition features not only updates on many of the topics covered, but also several sections of new material (e.g., on handling missing values in PCA, multivariate process monitoring and batch correction).

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 : 46,9 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.

Applied Principles of Chemometrics

Jina Redlin
Applied Principles of Chemometrics Book PDF

Author : Jina Redlin
Publisher : Unknown
Page : 0 pages
File Size : 49,9 Mb
Release : 2015-02-25
Category : Electronic
ISBN : 1632380552

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Applied Principles of Chemometrics by Jina Redlin Pdf

A comprehensive account on chemometrics has been provided in this book. It elaborates the diverse uses of chemometric methods in various spheres like chemistry, biochemistry and chemical technology. Selected techniques of chemometry have been described in a lucid and comprehensive manner. This book is dedicated to bridging the distance between textbooks and science journals on chemometrics and chemoinformatics.