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Current Project

Chemistry and Human Health Division (VII)


Number: 2007-006-1-700

Title: An introduction to computer assisted drug design

Task Group
Yvonne Connolly Martin

Member: Tom Perun

A book that will provide a broad overview of the useful computational methods in drug design. It is expected that the book will be used for self-study as well as a guide in advanced biochemistry or medicinal chemistry courses.

The proposed book will be organized along the steps of drug discovery. That is, the first chapters will address the design of screening libraries, the next will address following up high throughput screening hits, and the final chapters will address optimizing a series. Topics will be introduced when first needed, but referenced and expanded as needed for later discussions.

The level of detail in the main body of the book will be conceptual; however, for the more eager reader, additional details will be provided in set-aside boxes. The discussion will not include the details of all the computer programs available for a particular purpose and especially it will not include discussions of how to run the programs. In a similar vein, the citations will generally be to review articles. Every topic will be illustrated with examples.


Last Update: 20 March 2007

<project announcement published in Chem. Int. Jul/Aug 2007, p. 19>


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