Fragment-based high-throughput docking
| Title | Fragment-based high-throughput docking |
| Publication Type | Book Chapter |
| Year of Publication | 2005 |
| Authors | Kolb P., Cecchini M., Huang D., Caflisch A. |
| Editor | Shoichet B., Alvarez J. |
| Book Title | Virtual Screening in Drug Discovery |
| Pagination | 349-378 |
| Publisher | CRC Press, Taylor & Francis Group |
| City | Boca Raton |
| ISBN Number | 978-1-4200-2877-5 |
| Abstract | 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. |
