Chemometrics and Cheminformatics in Aquatic Toxicology

Chemometrics and Cheminformatics in Aquatic Toxicology
Author: Kunal Roy
Publsiher: John Wiley & Sons
Total Pages: 596
Release: 2022-01-06
Genre: Science
ISBN: 9781119681595

Download Chemometrics and Cheminformatics in Aquatic Toxicology Book in PDF, Epub and Kindle

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

Chemometrics and Chemoinformatics
Author: Barry K. Lavine
Publsiher: American Chemical Society
Total Pages: 224
Release: 2005-11-24
Genre: Science
ISBN: UOM:39015062426633

Download Chemometrics and Chemoinformatics Book in PDF, Epub and Kindle

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

A Primer on QSAR QSPR Modeling

A Primer on QSAR QSPR Modeling
Author: Kunal Roy,Supratik Kar,Rudra Narayan Das
Publsiher: Springer
Total Pages: 121
Release: 2015-04-11
Genre: Science
ISBN: 9783319172811

Download A Primer on QSAR QSPR Modeling Book in PDF, Epub and Kindle

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.

Applied Chemoinformatics

Applied Chemoinformatics
Author: Thomas Engel,Johann Gasteiger
Publsiher: John Wiley & Sons
Total Pages: 660
Release: 2018-06-05
Genre: Science
ISBN: 9783527342013

Download Applied Chemoinformatics Book in PDF, Epub and Kindle

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.

The Chemistry and Bioactive Components of Turmeric

The Chemistry and Bioactive Components of Turmeric
Author: Sreeraj Gopi,Sabu Thomas,Ajaikumar B Kunnumakkara,Bharat B Aggarwal,Augustine Amalraj
Publsiher: Royal Society of Chemistry
Total Pages: 405
Release: 2020-10-15
Genre: Technology & Engineering
ISBN: 9781839160592

Download The Chemistry and Bioactive Components of Turmeric Book in PDF, Epub and Kindle

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.

An Introduction to Chemoinformatics

An Introduction to Chemoinformatics
Author: Andrew R. Leach,V.J. Gillet
Publsiher: Springer
Total Pages: 260
Release: 2007-09-04
Genre: Science
ISBN: 9781402062919

Download An Introduction to Chemoinformatics Book in PDF, Epub and Kindle

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.

Chemical Technology and Informatics in Chemistry with Applications

Chemical Technology and Informatics in Chemistry with Applications
Author: Alexander V. Vakhrushev,Omari V. Mukbaniani,Heru Susanto
Publsiher: CRC Press
Total Pages: 350
Release: 2019-01-15
Genre: Science
ISBN: 9781351247443

Download Chemical Technology and Informatics in Chemistry with Applications Book in PDF, Epub and Kindle

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.

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
Author: Kunal Roy,Supratik Kar,Rudra Narayan Das
Publsiher: Academic Press
Total Pages: 484
Release: 2015-03-03
Genre: Medical
ISBN: 9780128016336

Download Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book in PDF, Epub and Kindle

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools