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 theapplication of computers across the entire drug research anddevelopment process." (Journal of Clinical Research BestPractices, September 2008)

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

"...strongly recommended both to the structural and medicinalchemistry community, and also to...computational chemists...thewhole book is really very readable and enjoyable." (StructuralChemistry, 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 anddevelopment: A narrative (Donald B. Boyd and Max M. Marsh).

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

3. Statistical modeling in pharmaceutical research anddevelopment (Andrea de Gaetano, Simona Panuzi, Benoit Beck andBruno Boulanger).


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

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

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


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

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

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

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

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


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

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

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

15. Computer algorithms for selecting molecule libraries forsynthesis (Konstantin V. Balakin, Nikolay P. Savchuk and AlexKiselyov).

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

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


18. Computer methods for predicting drug metabolism (SeanEkins).

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

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

21. Computer simulations in pharmacokinetics andpharmacodynamics.

rediscovering systems physiology in the 21st Century (PaoloVicini).

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


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

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


25. Clinical data collection and management (MazenAbdellatif).

26. Regulation of computer systems (Sandy Weinberg).

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


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

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

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

31. The UltraLink: An expert system for contextual hyperlinkingin knowledgemanagement (Martin Romacker, Nicolas Grandjean, PierreParisot, Olivier Kreim, Daniel Cronenberger, ThèrèseVachon and Manuel C. Peitsch).

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


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