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 López-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
