A brief summary of a book on computational toxicology published by Wiley

2. SERIES INTRODUCTION
This book is the first in a series to be published by Wiley
entitled Technologies for the Pharmaceutical Industry.
The series aims to bring opinion leaders together to
address important topics for the industry, from their
implementation of technologies to current challenges.
New technologies are one of the keys to maintaining
competitiveness and minimizing the time for an idea
coming from the bench to the bedside.
Importantly these volumes will also describe how key
technologies are likely to impact the direction in
discovery and development for the future and will be
accessible to readers both inside and outside the
industry.
Significant emphasis will also be put on the application
rather than theory presented from both industrial and
academic perspectives.

3. In pharmaceutical drug discovery and development,
processes are in constant flux as new technologies are
continually devised, tested, validated and implemented.
Areas key to the overall development continue to use
technologies and processes and are not keeping pace
with other developments in disparate fields of
pharmaceutical research.
If this industry is to improve its ability to rapidly
identify and test therapeutics clinically with a high
probability of success, it needs to discover and embrace
new technologies early on.

4. Currently many companies, academics, regulatory
authorities and global organizations have or are
evaluating the use of new predictive tools to improve
human hazard assessment, (e.g. drug toxicity, P450
mediated drug metabolism etc.).
For example the interaction of molecules can be
predicted by using computer-based tools utilizing X-ray
crys-tal structures, homology-, receptor-,
pharmacophore- and QSAR- models of human enzymes,
transporters, nuclear receptors, ion channels as well as
other physicochemical properties and complex
endpoints.

5. In silico modeling for toxicology may therefore provide
effective pre-screening for chemicals in pharmaceutical
discovery and the chemical industry in general, and their
effects on the environment may also be predicted.
The criteria for the validation of computational toxicology
models and other requirements for regulatory
acceptance have not yet been widely discussed.
This book addresses all of the above areas and many
more in the following chapters, presenting computational
toxicology from an international and holistic perspective
that differs significantly from recently published papers
and books in the computational toxicology field.

6. The book is split into five key sections, namely:
PART I. INTRODUCTION TO TOXICOLOGY
METHODS
PART II. COMPUTATIONAL METHODS
PART III. APPLYING COMPUTERS TO TOXICOLOGY
ASSESSMENT: PHARMACEUTICAL
PART IV. APPLYING COMPUTERS TO TOXICOLOGY
ASSESSMENT: ENVIRONMENTAL
PART V. NEW TECHNOLOGIES FOR TOXICOLOGY,
FUTURE AND REGULATORY
PERSPECTIVES

7. PART I: INTRODUCTION TO TOXICOLOGY METHODS
1. An Introduction To Toxicology And Its Methodologies
Alan B. Combs and Daniel Acosta Jr.
2. In Vitro Toxicology: Bringing The In Silico And In Vivo World
Closer
Jinghai J. Xu
3. Physiologically-Based Pharmacokinetic/Pharmacodynamic
Modeling
Brad Reisfeld, Arthur N. Mayeno, Michael A. Lyons and Raymond S. H.
Yang
4. Cross-Species Differences In Receptor-Mediated Gene Regulation
Edward L. LeCluyse and J. Craig Rowlands
5. Toxicogenomics and Systems Toxicology
Michael D. Waters, Jennifer M. Fostel, Barbara A. Wetmore and B. Alex
Merrick

8. PART II: COMPUTATIONAL METHODS
6. Toxicoinformatics: An Introduction
William J. Welsh, Weida Tong and Panos G. Georgopoulos
7. Computational Approaches for Assessment of Toxicity – A
Historical Perspective and Current Status
Vijay K Gombar, Brian E Mattioni, Craig Zwickl and Thom Deahl
8. Current QSAR Techniques For Toxicology
Yu Zong Chen, Chun Wei Yap and Hu Li

9. PART III. APPLYING COMPUTERS TO TOXICOLOGY
ASSESSMENT: PHARMACEUTICAL
9. The Prediction Of Physicochemical Properties
Igor V Tetko
10. Applications Of QSAR To Enzymes Involved In Toxicology
Sean Ekins
11. QSAR-Studies On Drug Transporters Involved In Toxicology
Gerhard F. Ecker and Peter Chiba
12. Applications Of QSAR To Receptors Involved In Toxicology
Angelo Vedani and Markus Lill
13. Applications Of QSAR Methods To Ion Channels
Alex M. Aronov, Konstantin V. Balakin, Alex Kiselyov, Shikha Varma-
O’Brien and Sean Ekins
14. Predictive Mutagenicity Computer Models
Laura L. Custer, Constantine Kreatsoulas and Stephen K. Durham

10. 15. Novel Applications Of Kernel-Partial Least Squares To Modeling
A Comprehensive Array Of Properties For Drug Discovery
Sean Ekins, Mark J. Embrechts, Curt M. Breneman, Kam Jim and Jean-
Pierre Wery
16. Homology Models Applied To Toxicology
Stewart B. Kirton, Phillip J. Stansfeld, John S. Mitcheson and Michael J.
Sutcliffe
17. Crystal Structures Of Toxicology Targets
Frank E. Blaney and Ben G. Tehan
18. Expert Systems
Philip Judson
19. Strategies For Using Computational Toxicology Methods In
Pharmaceutical R&D
Lutz Müller, Alexander Breidenbach, Christoph Funk, Wolfgang Muster
and Axel Pähler
20. Application Of Interpretable Models To ADME/TOX Problems
Tomoko Niwa and Katsumi Yoshida

11. PART IV APPLYING COMPUTERS TO TOXICOLOGY
ASSESSMENT: ENVIRONMENTAL
21. The Toxicity and Risk Of Chemical Mixtures
John C. Lipscomb, Jason C. Lambert and Moiz Mumtaz
22. Environmental And Ecological Toxicology – Computational
Risk Assessment
Emilio Benfenati, Giovanna Azimonti, Domenica Auteri and Marco Lodi
23. Application Of QSARs In Aquatic Toxicology
James Devillers
24. Dermatotoxicology:Computational Risk Assessment
Jim E. Riviere

12. PART V. NEW TECHNOLOGIES FOR TOXICOLOGY, FUTURE AND
REGULATORY PERSPECTIVES
25. Novel Cell Culture Systems – Micro And Nanotechnology For
Toxicology
Mike Shuler and Hui Xu
26. Future Of Computational Toxicology: Broad Application Into
Human Disease And Therapeutics
Dale E. Johnson, Amie D. Rodgers and Sucha Sudarsanam
27. Computational Tools for Regulatory Needs
Arianna Bassan and Andrew P. Worth

13. Sean Ekins, MSc, PhD, DSc is the
Principal at Collaborations in
Chemistry; Collaborations Director at
Collaborative Drug Discovery, Inc.,
SVP at ACT LLC; Adjunct Associate
Professor in the Department of
Pharmaceutical Sciences, University of
Maryland School of Pharmacy. Dr.
Ekins has published >150 papers and
book chapters on computational and
in vitro drug discovery approaches
and previously edited or co-edited
three books for Wiley.

14. Related books by the author

15. Related books by the author

16. http://www.collaborations.com/CHEMISTRY.HTM
http://myprofile.cos.com/ekinssean
http://www.amazon.com/Sean-Ekins/e/B003BFP2E0
Related websites for the author
Acknowledgments
All contributors to the book
Contact ME @
ekinssean@yahoo.com