Fragment-based high-throughput docking

TitleFragment-based high-throughput docking
Publication TypeBook Chapter
Year of Publication2005
AuthorsKolb P., Cecchini M., Huang D., Caflisch A.
EditorShoichet B., Alvarez J.
Book TitleVirtual Screening in Drug Discovery
PublisherCRC Press, Taylor & Francis Group
CityBoca Raton
ISBN Number978-1-4200-2877-5

Structural genomic programs around the world are delivering an abundance of three-dimensional (3-D) structures, some of which are pharmacologically highly relevant. Hence, computer programs for automatic docking of libraries of compounds are being developed further and applied to design drugs against a plethora of diseases including AIDS, Alzheimer's disease, cancer, malaria, and sleeping sickness. In this chapter, we review the most common approaches for structure-based flexible ligand docking. Some technical improvements for more efficient sampling and more appropriate scoring functions are then presented. Finally, a number of practical suggestions are given for high throughput docking (HTD) with special emphasis on our fragment-based approach.

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