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Computational toxicology book slides

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

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


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  • 1. 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.
  • 2. 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.
  • 3. 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.
  • 4. 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.
  • 5. 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
  • 6. 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
  • 7. 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
  • 8. 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
  • 9. 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
  • 10. 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
  • 11. 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
  • 12. 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.
  • 13. Related books by the author
  • 14. Related books by the author
  • 15. 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