Chemometrics and Cheminformatics in Aquatic Toxicology PDF Download
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Author: Kunal Roy
Publisher: John Wiley & Sons
ISBN: 1119681596
Category : Science
Languages : de
Pages : 596
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Book Description
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.
Author: Huma M. Lodhi
Publisher: Engineering Science Reference
ISBN: 9781615209118
Category : Business & Economics
Languages : en
Pages : 0
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Book Description
"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.
Author: Tudor I. Oprea
Publisher: Wiley-VCH
ISBN: 9783527307531
Category : Science
Languages : en
Pages : 0
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Book Description
This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.
Author: Kunal Roy
Publisher: John Wiley & Sons
ISBN: 1119681596
Category : Science
Languages : de
Pages : 596
Get Book Here
Book Description
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.
Author: Kunal Roy
Publisher: John Wiley & Sons
ISBN: 111968160X
Category : Science
Languages : en
Pages : 596
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Book Description
Das Buch Chemometrics and Cheminformatics in Aquatic Toxicology befasst sich mit den bestehenden und neu auftretenden Problemen der Verschmutzung der aquatischen Umwelt durch verschiedene metallische und organische Schadstoffe, insbesondere Industriechemikalien, Pharmazeutika, Kosmetika, Biozide, Nanomaterialien, Pestizide, Tenside, Farbstoffe und viele weitere. Es werden verschiedene chemometrische und cheminformatische Instrumente für Laien beschrieben mitsamt ihrer Anwendung auf die Analyse und Modellierung der Toxizitätsdaten von Chemikalien in Bezug auf unterschiedliche aquatische Organismen. Eine Reihe von Datenbanken zur aquatischen Toxizität sowie chemometrische Softwaretools und Webserver werden vorgestellt und praktische Beispiele für die Modellentwicklung gegeben, einschließlich der entsprechenden Abbildungen. Darüber hinaus enthält das Werk Fallstudien und Literaturberichte, um das Verständnis des Themas abzurunden. Außerdem lernen die Leserinnen und Leser Werkzeuge und Protokolle wie maschinelles Lernen, Data Mining sowie Methoden des QSAR-basierten und ligandenbasierten chemischen Designs kennen. Darüber hinaus bietet das Werk: * Eine umfassende Einführung in chemometrische und cheminformatische Instrumente und Techniken, insbesondere maschinelles Lernen und Data Mining * Eine Darstellung von Datenbanken zur aquatischen Toxizität, chemometrischen Softwaretools und Webservern * Praktische Beispiele und Fallstudien zur Verdeutlichung und Veranschaulichung der im Buch enthaltenen Konzepte * Eine kompakte Erläuterung der chemometrischen und cheminformatischen Instrumente sowie ihrer Anwendung auf die Analyse und Modellierung von Toxizitätsdaten Chemometrics and Cheminformatics in Aquatic Toxicology ist ideal für Forschende und Studierende der Chemie sowie der Umwelt- und Pharmawissenschaften und sollte auch in den Bibliotheken von Fachleuten in der chemischen Industrie sowie Aufsichtsbehörden, die sich mit Chemometrie beschäftigen, einen Platz finden.
Author: Andrew R. Leach
Publisher: Springer Science & Business Media
ISBN:
Category : Medical
Languages : en
Pages : 284
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Book Description
This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. Simple illustrative examples are used to illustrate key concepts, supplemented with case studies from the literature.
Author: Barry K. Lavine
Publisher: American Chemical Society
ISBN:
Category : Science
Languages : en
Pages : 224
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Book Description
Chemometrics and Chemoinformatics will provide chemists and other scientists with the fundamental knowledge on chemometrics coupled with chemoinformatics.
Author: Alexandre Varnek
Publisher: John Wiley & Sons
ISBN: 1119137977
Category : Science
Languages : en
Pages : 486
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Book Description
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.
Author: Barry A. Bunin
Publisher: Springer
ISBN: 9789048172504
Category : Science
Languages : en
Pages : 0
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Book Description
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: Thomas Engel
Publisher: John Wiley & Sons
ISBN: 3527693785
Category : Science
Languages : en
Pages : 719
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Book Description
This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.
Author: Matthias Otto
Publisher: John Wiley & Sons
ISBN: 352735266X
Category : Science
Languages : en
Pages : 437
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Book Description
Chemometrics Explore chemometrics from basic statistics to the latest artificial intelligence and neural network developments in this new edition Chemometrics is an area of study combining chemistry and mathematics. It governs the interpretation of data generated by chemical analysis, and its growth as a subfield promises to streamline and revolutionize analytical chemistry. Chemometrics has long been the leading introductory textbook in this subject. Beginning with an introduction to the statistical-mathematical evaluation of chemical measurements, it leads readers through modern chemometric approaches in a pedagogically sound and highly readable style. Now fully updated to reflect the latest research and applications of this exciting discipline, it provides essential tools for a new generation of analytical chemists. Readers of the fourth edition of Chemometrics will also find: New or expanded treatment of subjects such as deep learning, ANNOVA simultaneous component analysis, instrumental data output, and more Detailed discussion of approaches to signal processing, design and optimization of experiments, pattern recognition and classification, and many other areas Balance of theoretical and practical knowledge to enable rapid application of key techniques Chemometrics is ideal for advanced students in chemistry, analytical chemistry, pharmaceutical chemistry, biochemistry, or related subjects, and as a useful reference for practicing researchers and laboratory professionals.
