Computational toxicology : methods and protocols

著者

    • Nicolotti, Orazioi

書誌事項

Computational toxicology : methods and protocols

edited by Orazioi Nicolotti

（Methods in molecular biology / John M. Walker, series editor, 1800）（Springer protocols）

Humana Press, c2018

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

This volume explores techniques that are currently used to understand solid target-specific models in computational toxicology. The chapters are divided into four sections and discuss topics such as molecular descriptors, QSAR and read-across; molecular and data modeling techniques to comply with both scientific and regulatory sides; computational toxicology in drug discovery; and strategies on how to predict various human-health toxicology endpoints. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the methods and software tools used, step-by-step, readily reproducible computational protocols, and tips on troubleshooting and avoiding known pitfalls. Comprehensive and cutting-edge, Computational Toxicology: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this expanding field.

目次

Dedication... Preface... Table of Contents... Contributing Authors... Part I Where We Are and Where We Are Going To 1. Molecular Descriptors For Structure-Activity Applications: A Hands-On Approach Francesca Grisoni, Davide Ballabio, Roberto Todeschini, and Viviana Consonni 2. The OECD QSAR Toolbox Starts Its Second Decade Terry W. Schultz, Robert Diderich, Chanita D. Kuseva, and Ovanes G. Mekenyan 3. QSAR: What Else? Giuseppina Gini 4. (Q)SARs as Adaptations to REACH Information Requirements Toni Alasuvanto, Andrea Gissi, Tomasz Sobanski, Panagiotis Karamertzanis, and Mike Rasenberg Part II Molecular and Data Modeling 5. Machine Learning Methods In Computational Toxicology Igor I. Baskin 6. Applicability Domain: A Step Toward Confident Predictions And Decidability for QSAR Modeling Supratik Kar, Kunal Roy, and Jerzy Leszczynski 7. Molecular Similarity In Computational Toxicology Matteo Floris and Stefania Olla 8. Molecular Docking for Predictive Toxicology Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, and Giuseppe F. Mangiatordi 9. Criteria and Application on the use of Non-Testing Methods within a Weight of Evidence Strategy Anna Lombardo, Giuseppa Raitano, Domenico Gadaleta, and Emilio Benfenati 10. Characterization and Management of Uncertainties in Toxicological Risk Assessment: Examples from the Opinions of the European Food Safety Authority Alberto Mantovani Part III Impact in Drug Discovery and Development 11. Computational Toxicology and Drug Discovery Catrin Hasselgren and Glenn J. Myatt 12. Approaching Pharmacological Space: Events and Components Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, and Bernard Testa 13. Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation Kirk E. Hevener 14. Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, and Antreas Afantitis 15. Ion Channels In Drug Discovery and Safety Pharmacology Paola Imbrici, Orazio Nicolotti, Francesco Leonetti, Diana Conte, and Antonella Liantonio 16. Computational Approaches in Multi-Target Drug Discovery Luciana Scotti, Hamilton M. Ishiki, Marcelo Cavalcante Duarte, Tiago Branquinho Oliveira, and Marcus T. Scotti 17. Nano-Formulations for Drug Delivery: Safety, Toxicity, and Efficacy Antonio Lopalco and Nunzio Denora 18. Toxicity Potential Of Nutraceuticals Ramesh C. Gupta, Ajay Srivastava, and Rajiv Lall 19. Impact of Pharmaceuticals on the Environment: Risk Assessment using QSAR Modeling Approach Supratik Kar, Kunal Roy, and Jerzy Leszczynski Part IV Predicting Human Health Toxicology Endpoints 20. (Q)SAR Methods for Predicting Genotoxicity and Carcinogenicity: Scientific Rationale and Regulatory Frameworks Cecilia Bossa, Romualdo Benigni, Olga Tcheremenskaia, and Chiara Laura Battistelli 21. Stem Cell-Based Methods to Predict Developmental Chemical Toxicity Hiroki Takahashi, Xian-Yang Qin, Hideko Sone, and Wataru Fujibuchi 22. Predicting Chemically-Induced Skin Sensitisation by using In Chemico/In Vitro Methods Laura H. Rossi and Janine Ezendam 23. Hepatotoxicity Prediction by Systems Biology Modeling of Disturbed Metabolic Pathways using Gene Expression Data Oriol Lopez-Massaguer, Manuel Pastor, Ferran Sanz, and Pablo Carbonell 24. Non-Test Methods to Predict Acute Toxicity: State of Art for Applications of In Silico Methods Ronan Bureau 25. Predictive Systems Toxicology Narsis A. Kiani, Ming-Mei Shang, Hector Zenil, and Jesper Tegner 26. Chemoinformatic Approach to Assess Toxicity of Ionic Liquids Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, and Tomasz Puzyn 27. Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, and Emilio Benfenati

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