Chemometrics and Cheminformatics in Aquatic Toxicology

Prelims Dedication Preface Section I. Introduction 1. Water quality and Contaminants of Emerging Concern (CECs) Antonio Juan García-Fernández, Silvia Espín, Pilar Gómez-Ramírez, Pablo Sánchez-Virosta, Isabel Navas 2. The Effects of Contaminants of Emerging Concern on Water Quality Heiko L. Schoenfuss 3. Chemometrics : multivariate statistical analysis of analytical chemical and biomolecular data Richard Brereton 4. Chemometrics and Cheminformatics - An Introduction Chanin Nantasenamat Section II. Chemometric and Cheminformatic tools and protocols 5. An introduction to some basic chemometric tools Lennart Eriksson, Erik Johansson, Johan Trygg 6. From data to models: mining experimental values with machine learning tools G Gini , E Benfenati 7. Machine learning Approaches in Computational Toxicology Studies Pravin Ambure, Stephen Jones Barigye, Rafael Gozalbes 8. Counter-propagation neural networks for modelling and read across in aquatic (fish) toxicity Marjan Vracko, Viktor Drgan 9. Aiming High versus Aiming All: Aquatic toxicology and QSAR multitarget models Ana S. Moura and M. Natalia D.S. Cordeiro 10. Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity S Raimondo, CM Lavelle, MG Barron Section III. Case studies and Literature reports 11. The QSAR paradigm to explore and predict aquatic toxicity Fotios Tsopelas, Anna Tsantili-Kakoulidou 12. Application of cheminformatics to model fish toxicity Sorin Avram, Simona Funar-Timofei, Gheorghe Ilia 13. Chemometric modeling of algal and daphnia toxicity Luminita Crisan, Ana Borota, Alina Bora, Simona Funar-Timofei, Gheorghe Ilia 14. Chemometric modeling of algal toxicity Gülçin Tucu, Serli Önlü, M T Sacan 15. Chemometric modelling of daphnia toxicity Amit Kumar Halder and M. Natalia D.S. Cordeiro 16. Chemometric modeling of Daphnia toxicity: Quantum-mechanical insights Reenu and Vikas 17. Chemometric modeling of toxicity of chemicals to tadpoles Kabiruddin Khan and Kunal Roy 18. Chemometric modeling of chemical toxicity to marine bacteria Kabiruddin Khan and Kunal Roy 19. Chemometric modeling of pesticide aquatic toxicity Alina Bora, Simona Funar-Timofei 20. Contribution of chemometric modeling to chemical risks assessment for aquatic plants:state of the art Mabrouk Hamadache, Abdeltif Amrane , Othmane Benkortbi , Salah Hanini 21. Application of 3D QSAR approaches to classification and prediction of aquatic toxicity S Lee, MG Barron 22. Aquatic ecotoxicity QSAR methods for cationic polymers Hans Sanderson, Pathan Mohsin Khan, Supratik Kar, Kunal Roy, Anna Magdalene Brun Hansen, Kristin Connors, Scott Belanger Section IV. Tools and Databases 23. In Silico Platforms for Predictive Ecotoxicology: From Machine Learning to Deep Learning Yong Oh Lee, Baeckkyoung Sung 24. The use and evolution of web tools for aquatic toxicology studies Renata Priscila Costa Barros; Luana de Morais e Silva; Natalia Ferreira de Sousa; Luciana Scotti; Marcus Tullius Scotti 25. The tools for aquatic toxicology within the VEGAHUB system A lombarodo, D Baderna, E Benfenati 26. Aquatic toxicology databases Supratik Kar, jerzy Leszczynski 27. Computational tools for the assessment and substitution of biocidal active substances of ecotoxicological concern: the COMBASE project 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 28. Image analysis and deep learning web services for nanoinformatics 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