Author
Keywords
Abstract

We review our computational tools for high-throughput screening by fragment-based docking of large collections of small molecules. Applications to six different enzymes, four proteases, and two protein kinases, are presented. Remarkably, several low-micromolar inhibitors were discovered in each of the high-throughput docking campaigns. Probable reasons for the lack of submicromolar inhibitors are the tiny fraction of chemical space covered by the libraries of available compounds, as well as the approximations in the methods employed for scoring, and the use of a rigid conformation of the target protein.

Year of Publication
2010
Journal
Journal of Molecular Recognition
Volume
23
Issue
2
Number of Pages
183-193
Date Published
2010 Mar-Apr
Type of Article
Review Article
ISSN Number
1099-1352
DOI
10.1002/jmr.981
Alternate Journal
J. Mol. Recognit.
PMID
19718684
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