In Silico Methods for Predicting Drug Toxicity

ISBN-13: 9781071619629 / Angielski / Miękka / 2022 / 680 str.

Emilio Benfenati

Opis

This fully updated book explores all-new and revised protocols involving the use of in silico models, particularly with regard to pharmaceuticals. Divided into five sections, the volume covers the modeling of pharmaceuticals in the body, toxicity data for modeling purposes, in silico models for multiple endpoints, a number of platforms for evaluating pharmaceuticals, as well as an exploration of challenges, both scientific and sociological. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detail and implementation advice necessary for successful results. 

Authoritative and comprehensive, In Silico Methods for Predicting Drug Toxicity, Second Edition aims to guide the reader through the correct procedures needed to harness in silico models, a field which now touches a wide variety of research specialties.

Spis treści

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

 

16. Implementation of In Silico Toxicology Protocols in Leadscope

            Kevin Cross, Candice Johnson, and Glenn J. Myatt

 

17. Use of Lhasa Limited Products for the In Silico Prediction of Drug Toxicity

            David J. Ponting, Michael J. Burns, Robert S. Foster, Rachel Hemingway, Grace Kocks, Donna S. Macmillan, Andrew L. Shannon-Little, Rachael E. Tennant, Jessica R. Tidmarsh, and David J. Yeo

 

18. Using VEGAHUB within a Weight-of-Evidence Strategy

            Serena Manganelli, Alessio Gamba, Erika Colombo, and Emilio Benfenati

 

19. MultiCASE Platform for In Silico Toxicology

            Suman K. Chakravarti and Roustem D. Saiakhov

 

Part V: The Scientific and Society Challenges

 

20. Adverse Outcome Pathways as Versatile Tools in Liver Toxicity Testing

            Emma Gustafson, Eva Gijbels, Bruna dos Santos Rodrigues, Vânia Vilas-Boas, and Mathieu Vinken

 

21. The Use of In Silico Methods for the Regulatory Toxicological Assessment of Pharmaceutical Impurities

            Simona Kovarich and Claudia Ileana Cappelli

 

22. Computational Modeling of Mixture Toxicity

            Mainak Chatterjee and Kunal Roy

 

23. In Silico Methods for Ecological Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives

            Maria Chiara Astuto, Matteo R. Di Nicola, José V. Tarazona, Yann Devos, Djien A.K. Liem, George E.N. Kass, Maria Bastaki, Reinhilde Schoonjans, Angelo Maggiore, Sandrine Charles, Aude Ratier, Christelle Lopes, Ophelia Gestin, Tobin Robinson, Anthony Williams, Nynke Kramer, Edoardo Carnesecchi, and Jean-Lou C.M. Dorne

 

24. Increasing the Value of Data within a Large Pharmaceutical Company through In Silico Models

            Alessandro Brigo, Doha Naga, and Wolfgang Muster