Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals / Edition 1

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This unique volume describes how the interaction of molecules with toxicologically relevant targets can be predicted using computer-based tools utilizing X-ray crystal structures or homology, receptor, pharmacophore, and quantitative structure activity relationship (QSAR) models of human proteins. It covers the in vitro models used, newer technologies, and regulatory aspects. The book offers a complete systems perspective to risk assessment prediction, discussing experimental and computational approaches in detail, with: An introduction to toxicology methods and an explanation of computational methods, In-depth reviews of QSAR methods applied to enzymes, transporters, nuclear receptors, and ion channels, Sections on applying computers to toxicology assessment in the pharmaceutical industry and in the environmental arena, Chapters written by leading international experts, Figures that illustrate computational models and references for further information. This is a key resource for toxicologists and scientists in the pharmaceutical industry and environmental sciences as well as researchers involved in ADJMET, drug discovery, and technology and software development.
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Editorial Reviews

From the Publisher
"This book appears as a key resource for toxicologists and scientists in the pharmaceutical industry and environmental sciences. It could also be helpful for researchers involved in ADMET, drug discovery, and technology and software development." (International Journal of Bioautomation, April 2009)

"This is an impressive and timely contribution to an important medical and environmental field." (Computing Reviews, June 4, 2008)

"Recommended. All levels." (CHOICE, April 2008)

"?this is an excellent resource on state-of-art and emerging computer-based technologies for the assessment of toxicity via pharmaceutical or environmental agents." (Journal of Medicinal Chemistry, February 2008)

?Computational Toxicology brings together, in an organized and competent manner, the current state of quantitative experimental toxicology.? (International Journal of Toxicology, 2008)

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Product Details

Meet the Author

Sean Ekins, MSc, PhD, DSc, is Senior Vice President of Computational Biology, Arnold Consultancy and Technologies, and an Adjunct Associate Professor in the Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy. Dr. Ekins has authored more than eighty peer-reviewed papers and book chapters as well as several patents. He serves on scientific advisory boards and editorial boards for six journals and consults for biotechnology companies on ADMET, systems biology, and in vitro approaches. He previously edited Computer Applications in Pharmaceutical Research and Development (Wiley).
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Table of Contents

Series Introduction     xi
Preface     xiii
Acknowledgments     xv
Contributors     xvii
Introduction to Toxicology Methods     1
An Introduction to Toxicology and Its Methodologies   Alan B. Combs   Daniel Acosta Jr.     3
In vitro Toxicology: Bringing the In silico and In vivo Worlds Closer   Jinghai J. Xu     21
Physiologically Based Pharmacokinetic and Pharmacodynamic Modeling   Brad Reisfeld   Arthur N. Mayeno   Michael A. Lyons   Raymond S. H. Yang     33
Species Differences in Receptor-Mediated Gene Regulation   Edward L. LeCluyse   J. Craig Rowlands     71
Toxicogenomics and Systems Toxicology   Michael D. Waters   Jennifer M. Fostel   Barbara A. Wetmore   B. Alex Merrick     99
Computational Methods     151
Toxicoinformatics: An Introduction   William J. Welsh   Weida Tong   Panos G. Ceorgopoulos     153
Computational Approaches for Assessment of Toxicity: A Historical Perspective and Current Status   Vijay K. Gombar   Brian E. Mattioni   Craig Zwickl   J. Thorn Deahl     183
Current QSAR Techniques for Toxicology   Yu Zong Chen   Chun Wei Yap   Hu Li     217
Applying Computers to Toxicology Assessment: Pharmaceutical     239
The Prediction of Physicochemical Properties   Igor V. Tetko     241
Applications of QSAR to Enzymes Involved in Toxicology   Sean Ekins     277
QSAR Studies on Drug Transporters Involved in Toxicology   Gerhard F. Ecker   Peter Chiba     295
Computational Modeling of Receptor-Mediated Toxicity   Markus A. Lill   Angela Vedani     315
Applications of QSAR Methods to Ion Channels   Alex M. Aronov   Konstantin V. Balakin   Alex Kiselyov   Shikha Varma-O'Brien   Sean Ekins     353
Predictive Mutagenicity Computer Models   Laura L. Custer   Constantine Kreatsoulas   Stephen K. Durham     391
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   Jean-Pierre Wery     403
Homology Models Applied to Toxicology   Stewart B. Kirton   Phillip J. Stansfeld   John S. Mitcheson   Michael J. Sutcliffe     433
Crystal Structures of Toxicology Targets   Frank E. Blaney   Ben G. Tehan     469
Expert Systems   Philip N. Judson     521
Strategies for Using Computational Toxicology Methods in Pharmaceutical R&D   Lutz Muller   Alexander Breidenbach   Christoph Funk   Wolfgang Muster   Axel Pahler     545
Application of Interpretable Models to ADME/TOX Problems   Tomoko Niwa   Katsumi Yoshida     581
Applying Computers to Toxicology Assessment: Environmental     599
The Toxicity and Risk of Chemical Mixtures   John C. Lipscomb   Jason C. Lambert   Moiz Mumtaz     601
Environmental and Ecological Toxicology: Computational Risk Assessment   Emilio Benfenati   Giovonna Azimonti   Domenica Auteri   Marco Lodi     625
Application of QSARs in Aquatic Toxicology   James Devillers     651
Dermatotoxicology: Computational Risk Assessment   Jim E. Riviere     677
New Technologies for Toxicology: Future and Regulatory Perspectives     693
Novel Cell Culture Systems: Nano and Microtechnology for Toxicology   Mike L. Shuler   Hui Xu     695
Future of Computational Toxicology: Broad Application into Human Disease and Therapeutics   Dale E. Johnson   Amie D. Rodgers   Sucha Sudarsanam     725
Computational Tools for Regulatory Needs   Arianna Bassan   Andrew P. Worth     751
Index     777
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