1. QSAR Methods
Giuseppina Gini
Part I: Modeling a Pharmaceutical in the Human Body
2. In Silico 3D-Modelling of Binding Activities
Stefano Moro, Mattia Sturlese, Antonella Ciancetta, and Matteo Floris
3. Modeling Pharmacokinetics
Frederic Y. Bois and Celine Brochot
4. Modeling ADMET
Jayeeta Ghosh, Michael S. Lawless, Marvin Waldman, Vijay Gombar, and Robert Fraczkiewicz
Part II: The Applications of In Silico Models for the Different Endpoints
5. In Silico Prediction of Chemically-Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results
Enrico Mombelli, Giuseppa Raitano, and Emilio Benfenati
6. In Silico Methods for Carcinogenicity Assessment
Azadi Golbamaki and Emilio Benfenati
7. VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines
Martin Smiesko and Angelo Vedani
8. In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results
Marco Marzo, Alessandra Roncaglioni, Sunil Kulkarni, Tara S. Barton-Maclaren, and Emilio Benfenati
9. In Silico Models for Repeated Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs
Fabiola Pizzo and Emilio Benfenati
10. In Silico Models for Acute Systemic Toxicity
Julien Burton, Andrew P. Worth, Ivanka Tsakovska, and Antonia Diukendjieva
11. In Silico Models for Hepatotoxicity
Mark Hewitt and Katarzyna Przybylak
12. In Silico Models for Ecotoxicity of Pharmaceuticals
Kunal Roy and Supratik Kar
13. Use of Read-Across Tools Serena Manganelli and Emilio Benfenati
Part III: The Scientific and Society Challenges
14. Adverse Outcome Pathways as Tools to Assess Drug-Induced Toxicity
Mathieu Vinken
15. A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure
Dennie G.A.J. Hebels, Axel Rasche, Ralf Herwig, Gerard J.P. van Westen, Danyel G.J. Jennen, and Jos C.S. Kleinjans
16. In Silico Study of In Vitro GPCR Assays by QSAR Modeling
Kamel Mansouri and Richard S. Judson
17. Taking Advantage of Databases
Glenn J. Myatt and Donald P. Quigley
18. QSAR Models at the United States FDA/NCTR
Huixiao Hong, Minjun Chen, Hui Wen Ng, and Weida Tong
19. A Round Trip from Medicinal Chemistry to Predictive Toxicology
Giuseppe Felice Mangiatordi, Angelo Carotti, Ettore Novellino, and Orazio Nicolotti
20. The Use of In Silico Models Within a Large Pharmaceutical Company
Alessandro Brigo and Wolfgang Muster
21. The Consultancy Activity on In Silico Models for Genotoxic Prediction of Pharmaceutical Impurities
Manuela Pavan, Simona Kovarich, Arianna Bassan, Lorenza Broccardo, Chihae Yang, and Elena Fioravanzo
