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Chemometrics and Cheminformatics in Aquatic Toxicology


Chemometrics and Cheminformatics in Aquatic Toxicology


1. Aufl.

von: Kunal Roy

173,99 €

Verlag: Wiley
Format: EPUB
Veröffentl.: 01.12.2021
ISBN/EAN: 9781119681601
Sprache: englisch
Anzahl Seiten: 592

DRM-geschütztes eBook, Sie benötigen z.B. Adobe Digital Editions und eine Adobe ID zum Lesen.

Beschreibungen

<b>CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY</b> <p><b>Explore chemometric and cheminformatic techniques and tools in aquatic toxicology</b> <p><i>Chemometrics and Cheminformatics in Aquatic Toxicology</i> 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. <p>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. <p>Readers will also benefit from the inclusion of: <ul><li>A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining</li> <li>An exploration of aquatic toxicity databases, chemometric software tools, and webservers</li> <li>Practical examples and case studies to highlight and illustrate the concepts contained within the book</li> <li>A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data</li></ul> <p>Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, <i>Chemometrics and Cheminformatics in Aquatic Toxicology</i> will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.
<p>Prelims</p> <p>Dedication</p> <p>Preface</p> <p>Section I. Introduction</p> <p>1. Water quality and Contaminants of Emerging Concern (CECs)</p> <p>Antonio Juan García-Fernández, Silvia Espín, Pilar Gómez-Ramírez, Pablo Sánchez-Virosta, Isabel Navas</p> <p>2. The Effects of Contaminants of Emerging Concern on Water Quality</p> <p>Heiko L. Schoenfuss</p> <p>3. Chemometrics : multivariate statistical analysis of analytical chemical and biomolecular data</p> <p>Richard Brereton</p> <p>4. Chemometrics and Cheminformatics - An Introduction</p> <p>Chanin Nantasenamat</p> <p>Section II. Chemometric and Cheminformatic tools and protocols</p> <p>5. An introduction to some basic chemometric tools</p> <p>Lennart Eriksson, Erik Johansson, Johan Trygg</p> <p>6. From data to models: mining experimental values with machine learning tools</p> <p>G Gini , E Benfenati</p> <p>7. Machine learning Approaches in Computational Toxicology Studies</p> <p>Pravin Ambure, Stephen Jones Barigye, Rafael Gozalbes</p> <p>8. Counter-propagation neural networks for modelling and read across in aquatic (fish) toxicity</p> <p>Marjan Vracko, Viktor Drgan</p> <p>9. Aiming High versus Aiming All: Aquatic toxicology and QSAR multitarget models</p> <p>Ana S. Moura and M. Natalia D.S. Cordeiro</p> <p>10. Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity</p> <p>S Raimondo, CM Lavelle, MG Barron</p> <p>Section III. Case studies and Literature reports</p> <p>11. The QSAR paradigm to explore and predict aquatic toxicity</p> <p>Fotios Tsopelas, Anna Tsantili-Kakoulidou</p> <p>12. Application of cheminformatics to model fish toxicity</p> <p>Sorin Avram, Simona Funar-Timofei, Gheorghe Ilia</p> <p>13. Chemometric modeling of algal and daphnia toxicity</p> <p>Luminita Crisan, Ana Borota, Alina Bora, Simona Funar-Timofei, Gheorghe Ilia</p> <p>14. Chemometric modeling of algal toxicity</p> <p>Gülçin Tuğcu,  Serli Önlü, M T Sacan</p> <p>15. Chemometric modelling of daphnia toxicity</p> <p>Amit Kumar Halder and M. Natalia D.S. Cordeiro</p> <p>16. Chemometric modeling of Daphnia toxicity: Quantum-mechanical insights</p> <p>Reenu and Vikas</p> <p>17. Chemometric modeling of toxicity of chemicals to tadpoles</p> <p>Kabiruddin Khan and Kunal Roy</p> <p>18. Chemometric modeling of chemical toxicity to marine bacteria</p> <p>Kabiruddin Khan and Kunal Roy</p> <p>19. Chemometric modeling of pesticide aquatic toxicity</p> <p>Alina Bora, Simona Funar-Timofei</p> <p>20. Contribution of chemometric modeling to chemical risks assessment for aquatic plants:state of the art</p> <p>Mabrouk Hamadache, Abdeltif Amrane , Othmane Benkortbi , Salah Hanini</p> <p>21. Application of 3D QSAR approaches to classification and prediction of aquatic toxicity</p> <p>S Lee, MG Barron</p> <p>22. Aquatic ecotoxicity QSAR methods for cationic polymers</p> <p>Hans Sanderson, Pathan Mohsin Khan, Supratik Kar, Kunal Roy, Anna Magdalene Brun Hansen, Kristin Connors, Scott Belanger</p> <p>Section IV. Tools and Databases</p> <p>23. In Silico Platforms for Predictive Ecotoxicology: From Machine Learning to Deep Learning</p> <p>Yong Oh Lee, Baeckkyoung Sung</p> <p>24. The use and evolution of web tools for aquatic toxicology studies</p> <p>Renata Priscila Costa Barros; Luana de Morais e Silva; Natalia Ferreira de Sousa; Luciana Scotti; Marcus Tullius Scotti</p> <p>25. The tools for aquatic toxicology within the VEGAHUB system</p> <p>A lombarodo, D Baderna, E Benfenati</p> <p>26. Aquatic toxicology databases</p> <p>Supratik Kar, jerzy Leszczynski</p> <p>27. Computational tools for the assessment and substitution of biocidal active substances of ecotoxicological concern: the COMBASE project</p> <p>María Blázquez, Oscar Andreu-Sánchez, Arantxa Ballesteros, María Luisa Fernández-Cruz, Carlos Fito, Sergi Gómez-Ganau, Rafael Gozalbes, David Hernández-Moreno, Anna Lombardo, Marco Marzo, Irati Ranero, Emilio Benfenati</p> <p>28. Image analysis and deep learning web services for nanoinformatics</p> <p>Anastasios G. Papadiamantis, Antreas Afantitis, Andreas Tsoumanis, Pantelis Karatzas, Philip Doganis, Dimitra-Danai Varsou, Haralambos Sarimveis, Laura-Jayne A. Ellis, Eugenia Valsami-Jones, Iseult Lynch, Georgia Melagraki</p>
<p><b>Kunal Roy, PhD, </b>is Professor in the Department of Pharmaceutical Technology in Jadavpur University in Kolkata, India. He is a recipient of the Commonwealth Academic Staff Fellowship and the Marie Curie International Incoming Fellowship. His research focus is on the quantitative structure-activity relationship and chemometric modeling, with applications in drug design and ecotoxicological modeling.</p>
<p><b>Explore chemometric and cheminformatic techniques and tools in aquatic toxicology</b></p> <p><i>Chemometrics and Cheminformatics in Aquatic Toxicology</i> 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. <p>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. <p>Readers will also benefit from the inclusion of: <ul><li>A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining</li> <li>An exploration of aquatic toxicity databases, chemometric software tools, and webservers</li> <li>Practical examples and case studies to highlight and illustrate the concepts contained within the book</li> <li>A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data</li></ul> <p>Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, <i>Chemometrics and Cheminformatics in Aquatic Toxicology</i> will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

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