1. QSAR Methods
Giuseppina Gini
Part I: Modeling a Pharmaceutical in the Body
2. PBPK Modeling to Simulate the Fate of Compounds in Living Organisms
Frédéric Y. Bois, Cleo Tebby, and Céline Brochot
3. Pharmacokinetic Tools and Applications
Judith C. Madden and Courtney V. Thompson
4. In Silico Tools and Software to Predict ADMET of New Drug Candidates
Supratik Kar, Kunal Roy, and Jerzy Leszczynski
Part II: Exploiting Toxicity Data for Modeling Purposes
5. Development of In Silico Methods for Toxicity Prediction in Collaboration between Academia and the Pharmaceutical Industry
Manuel Pastor, Ferran Sanz, and Frank Bringezu
6. Emerging Bioinformatics Methods and Resources in Drug Toxicology
Karine Audouze and Olivier Taboureau
Part III: The Use of In Silico Models for the Specific Endpoints
7. In Silico Prediction of Chemically-Induced Mutagenicity: A Weight of Evidence Approach Integrating Information from QSAR Models and Read-Across Predictions
Enrico Mombelli, Giuseppa Raitano, and Emilio Benfenati
8. In Silico Methods for Chromosome Damage
Diego Baderna, Ilse Van Overmeire, Giovanna J. Lavado, Domenico Gadaleta, and Birgit Mertens
9. In Silico Methods for Carcinogenicity Assessment
Azadi Golbamaki, Emilio Benfenati, and Alessandra Roncaglioni
10. In Silico Models for Developmental Toxicity
Marco Marzo, Alessandra Roncaglioni, Sunil Kulkarni, Tara S. Barton-Maclaren, and Emilio Benfenati
11. 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, Domenico Gadaleta, and Emilio Benfenati
12. In Silico Models for Predicting Acute Systemic Toxicity
Ivanka Tsakovska, Antonia Diukendjieva, and Andrew P. Worth
13. In Silico Models for Skin Sensitization and Irritation
Gianluca Selvestrel, Federica Robino, and Matteo Zanotti Russo
14. In Silico Models for Hepatotoxicity
Claire Ellison, Mark Hewitt, and Katarzyna Przybylak
15. Machine Learning Models for Predicting Liver Toxicity
Jie Liu, Wenjing Guo, Sugunadevi Sakkiah, Zuowei Ji, Gokhan Yavas, Wen Zou, Minjun Chen, Weida Tong, Tucker A Patterson, and Huixiao Hong
Part IV: Platforms for Evaluating Pharmaceuticals
