Main description:

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.

Contents:

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