Computational Drug Design: A Guide for Computational and Medicinal Chemists

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9780470126851: Computational Drug Design: A Guide for Computational and Medicinal Chemists
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Helps you choose the right computational tools and techniques tomeet your drug design goals

Computational Drug Design covers all of the majorcomputational drug design techniques in use today, focusing on theprocess that pharmaceutical chemists employ to design a new drugmolecule. The discussions of which computational tools to use andwhen and how to use them are all based on typical pharmaceuticalindustry drug design processes.

Following an introduction, the book is divided into threeparts:

  • Part One, The Drug Design Process, sets forth a variety ofdesign processes suitable for a number of different drugdevelopment scenarios and drug targets. The author demonstrates howcomputational techniques are typically used during the designprocess, helping readers choose the best computational tools tomeet their goals.

  • Part Two, Computational Tools and Techniques, offers a series ofchapters, each one dedicated to a single computational technique.Readers discover the strengths and weaknesses of each technique.Moreover, the book tabulates comparative accuracy studies, givingreaders an unbiased comparison of all the available techniques.

  • Part Three, Related Topics, addresses new, emerging, andcomplementary technologies, including bioinformatics, simulationsat the cellular and organ level, synthesis route prediction,proteomics, and prodrug approaches.

The book's accompanying CD-ROM, a special feature, offersgraphics of the molecular structures and dynamic reactionsdiscussed in the book as well as demos from computational drugdesign software companies.

Computational Drug Design is ideal for both students andprofessionals in drug design, helping them choose and take fulladvantage of the best computational tools available.

Note: CD-ROM/DVD and other supplementary materials arenot included as part of eBook file.

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About the Author:

David C. Young, PhD, is HPC Computational Specialist for Computer Sciences Corp., under contract to the Alabama Supercomputer Authority, where he heads user and application support for research and educational activities. Dr. Young has extensive experience in designing drugs and writing drug design software. He is the author of Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, also published by Wiley.

Review:

"In conclusion, this book provides a comprehensive introduction tocomputational drug design for scientists (e.g. medicinal chemistsand pharmacologists, particularly at industrial level) who are notfamiliar with computational methods and who wish to discusssimulation outcomes with colleagues from computational departments.It provides a similarly comprehensive introduction for students,while also covering aspects not usually touched on by othercomputational textbooks. Students will then need to deepen theirmathematical and theoretical background to become robustcomputational drug designers." (ChemMedChem, 2010)

“The book has been written in very lucid and readablelanguage.” (Journal of Medicinal Chemistry, August2009)

“As the author states, ‘this book is veryindustry-centric’ and was designed to explore the drug designprocess through the computational techniques that are used in atypical pharmaceutical industry.” (JACS Book Reviews,June 2009)

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