Chemometrics And Cheminformatics In Aquatic Toxicology

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

A new, full-color, completely updated edition of the key practical guide to chemometrics This new edition of this practical guide on chemometrics, emphasizes the principles and applications behind the main ideas in the field using numerical and graphical examples, which can then be applied to a wide variety of problems in chemistry, biology, chemical engineering, and allied disciplines. Presented in full color, it features expansion of the principal component analysis, classification, multivariate evolutionary signal and statistical distributions sections, and new case studies in metabolomics, as well as extensive updates throughout. Aimed at the large number of users of chemometrics, it includes extensive worked problems and chapters explaining how to analyze datasets, in addition to updated descriptions of how to apply Excel and Matlab for chemometrics. Chemometrics: Data Driven Extraction for Science, Second Edition offers chapters covering: experimental design, signal processing, pattern recognition, calibration, and evolutionary data. The pattern recognition chapter from the first edition is divided into two separate ones: Principal Component Analysis/Cluster Analysis, and Classification. It also includes new descriptions of Alternating Least Squares (ALS) and Iterative Target Transformation Factor Analysis (ITTFA). Updated descriptions of wavelets and Bayesian methods are included. Includes updated chapters of the classic chemometric methods (e.g. experimental design, signal processing, etc.) Introduces metabolomics-type examples alongside those from analytical chemistry Features problems at the end of each chapter to illustrate the broad applicability of the methods in different fields Supplemented with data sets and solutions to the problems on a dedicated website Chemometrics: Data Driven Extraction for Science, Second Edition is recommended for post-graduate students of chemometrics as well as applied scientists (e.g. chemists, biochemists, engineers, statisticians) working in all areas of data analysis.

This volume reflects the huge breadth and diversity in research and the application of industrial and engineering chemistry and cheminformatics. The book presents cutting-edge research developments and new insights that emphasize the vibrancy of industrial and engineering chemistry and cheminformatics today. The first section of the book focuses on new insights in engineering chemistry while the second part looks at the promising future and novel approaches in chemical informatics, which has vast implications for industrial and pharmaceutical applications. Several chapters examine various industrial processes for emerging materials and determine practical use under a wide range of conditions, helping to establish what is needed to produce a new generation of materials.

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.

This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Turmeric belongs to the family Zingiberaceae and is a yellow spice of high economic importance due to its medicinal value. Cultivated in tropical and sub-tropical regions around the world, it is used extensively as a colouring, flavouring and preserving agent. In recent years, several drugs derived from natural products have been developed and current drug research is actively investigating the possible therapeutic roles of many Ayurvedic medicines, most notable among those being examined is turmeric. The wide range of pharmacological activities attributed to turmeric come mainly from curcuminoids and two related compounds, demethoxycurcumin and bisdemethoxycurcumin. This comprehensive book brings together the research carried out on constituents obtained from turmeric and highlights their chemical and biological activities. Comprising 17 chapters, each written by experts in their respective field and curated by authorities, it will be invaluable to all those who are involved in the production, processing, marketing, and the use of turmeric. Appealing to researchers and professionals in natural products, nutraceuticals and food chemists, this book is exposing some of the myths and showing areas for possible future use.

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.