In silico methods for predicting drug toxicity
Author(s)
Bibliographic Information
In silico methods for predicting drug toxicity
（Methods in molecular biology / John M. Walker, series editor, 1425）（Springer protocols）
Humana Press, c2016
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Note
Includes bibliographical references and index
Description and Table of Contents
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.
Table of 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
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