In Silico Methods for Predicting Drug Toxicity, Softcover reprint of the original 1st ed. 2016
Methods in Molecular Biology Series, Vol. 1425

This detailed volume explores in silico methods for pharmaceutical toxicity by combining the theoretical advanced research with the practical application of the tools. Beginning with a section covering sophisticated models addressing the binding to receptors, pharmacokinetics and adsorption, metabolism, distribution, and excretion, the book continues with chapters delving into models for specific toxicological and ecotoxicological endpoints, as well as broad views of the main initiatives and new perspectives which will very likely improve our way of modelling pharmaceuticals. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detailed implementation advice that is key for achieving successful research results.

Authoritative and practical, In Silico Methods for Predicting Drug Toxicity offers the advantage of incorporating data and knowledge from different fields, such as chemistry, biology, -omics, and pharmacology, to achieve goals in this vital area of research.

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 Céline 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

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 Smieško 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 SilicoModels for Ecotoxicity of Pharmaceuticals

            Kunal Roy and Supratik Kar

            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

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

Includes cutting-edge methods and protocols involving in silico techniques

Provides step-by-step detail essential for reproducible results

Contains key notes and implementation advice from the experts