Computer Applications in Pharmaceutical Research and Development / Edition 1

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A unique, holistic approach covering all functions and phases of pharmaceutical research and development

While there are a number of texts dedicated to individual aspects of pharmaceutical research and development, this unique contributed work takes a holistic and integrative approach to the use of computers in all phases of drug discovery, development, and marketing. It explains how applications are used at various stages, including bioinformatics, data mining, predicting human response to drugs, and high-throughput screening. By providing a comprehensive view, the book offers readers a unique framework and systems perspective from which they can devise strategies to thoroughly exploit the use of computers in their organizations during all phases of the discovery and development process.

Chapters are organized into the following sections:
* Computers in pharmaceutical research and development: a general overview
* Understanding diseases: mining complex systems for knowledge
* Scientific information handling and enhancing productivity
* Computers in drug discovery
* Computers in preclinical development
* Computers in development decision making, economics, and market analysis
* Computers in clinical development
* Future applications and future development

Each chapter is written by one or more leading experts in the field and carefully edited to ensure a consistent structure and approach throughout the book. Figures are used extensively to illustrate complex concepts and multifaceted processes. References are provided in each chapter to enable readers to continue investigating a particular topic in depth. Finally, tables of software resources are provided in many of the chapters.

This is essential reading for IT professionals and scientists in the pharmaceutical industry as well as researchers involved in informatics and ADMET, drug discovery, and technology development. The book's cross-functional, all-phases approach provides a unique opportunity for a holistic analysis and assessment of computer applications in pharmaceutics.

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Editorial Reviews

From the Publisher
"Computer Applications in Pharmaceutical Research and Development" is ideal for information technologists who want to understand the application of computers across the entire drug research and development process." (Journal of Clinical Research Best Practices, September 2008)

"...a well-put-together volume with a lot of very interesting and timely information to would be a nice addition to individual, academic, and industrial libraries." (Journal of Medicinal Chemistry, December 28, 2006)

"...strongly recommended both to the structural and medicinal chemistry community, and also to...computational chemists...the whole book is really very readable and enjoyable." (Structural Chemistry, December 2006)

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Product Details

Meet the Author

SEAN EKINS, PHD, DSC, is an Adjunct Associate Professor in the Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy. Dr. Ekins is the author of more than seventy peer-reviewed papers and book chapters as well as several patents. He serves on editorial boards for the Journal of Pharmacological and Toxicological Methods, Drug Metabolism and Disposition, Drug Discovery Today, and Pharmaceutical Research.

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Table of Contents





1. The history of computers in pharmaceutical research and development: A narrative (Donald B. Boyd and Max M. Marsh).

2. Computers as data analysis and data management tools in preclinical development (Weiyong Li and Kenneth Banks).

3. Statistical modeling in pharmaceutical research and development (Andrea de Gaetano, Simona Panuzi, Benoit Beck and Bruno Boulanger).


4. Drug discovery from historic herbal texts (Eric J. Buenz).

5. Contextualizing the impact of bioinformatics on preclinical drug and vaccine discovery (Darren R. Flower).

6. Computers and systems biology for pharmaceutical research and development (Sean Ekins and Craig Giroux).


7. Information management -biodata in life sciences (Richard K. Scott and Anthony Parsons).

8. Chemoinformatics techniques for processing chemical structure databases (Valerie J. Gillet and Peter Willett).

9. Electronic Laboratory Notebooks (Alfred Nehme and Robert A. Scoffin).

10. Strategies for using information effectively in early stage drug discovery (David J. Wild).

11. Improving the pharmaceutical research and development process: how simulation can support management decision-making (Andrew Chadwick, Jonathan Moore, Maggie A.Z. Hupcey, and Robin Purshouse).


12. Computers and protein crystallography (David J. Edwards and Roderick E. Hubbard).

13. Computers, cheminformatics and the medicinal chemist (Weifan Zheng and Michael L. Jones).

14. The challenges of making useful protein-ligand free energy predictions for drug discovery (Jun Shimada).

15. Computer algorithms for selecting molecule libraries for synthesis (Konstantin V. Balakin, Nikolay P. Savchuk and Alex Kiselyov).

16. Success stories of computer-aided design (Hugo Kubinyi).

17. Pharmaceutical research and development productivity: can software help (Christophe Lambert and Stan Young)?


18. Computer methods for predicting drug metabolism (Sean Ekins).

19. Computers in toxicology and risk assessment (John C. Dearden).

20. Computer optimization of biopharmaceutical properties (Cheng Chang and Peter W. Swaan).

21. Computer simulations in pharmacokinetics and pharmacodynamics.

rediscovering systems physiology in the 21st Century (Paolo Vicini).

22. Predictive models for better decisions from understanding physiology to optimizing trial design (James R. Bosley Jr.).


23. Making pharmaceutical development more efficient (Michael Rosenberg and Richard Farris).

24. Use of interactive software in medical decision making (Renee Arnold).


25. Clinical data collection and management (Mazen Abdellatif).

26. Regulation of computer systems (Sandy Weinberg).

27. A new paradigm for analyzing adverse drug events (Ana Szarfman, Jonathan G. Levine and Joseph M. Tonning).


28. Computers in pharmaceutical formulation (Raymond C. Rowe and Elizabeth A. Colbourn).

29. Legal protection of innovative uses of computers in research and development (Robert Harrison).

30. The ethics of computing in pharmaceutical research (Matthew K. McGowan and Richard J. McGowan).

31. The UltraLink: An expert system for contextual hyperlinking in knowledgemanagement (Martin Romacker, Nicolas Grandjean, Pierre Parisot, Olivier Kreim, Daniel Cronenberger, Thèrèse Vachon and Manuel C. Peitsch).

32. Powerful, predictive and pervasive: The future of computers in the pharmaceutical industry (Nick Davies, Heather Ahlborn, Stuart T. Henderson).


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