Header

UZH-Logo

Maintenance Infos

Library screening by fragment-based docking


Huang, D; Caflisch, A (2010). Library screening by fragment-based docking. Journal of Molecular Recognition, 23(2):183-193.

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.

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.

Statistics

Citations

19 citations in Web of Science®
22 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

125 downloads since deposited on 10 Mar 2010
13 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:04 Faculty of Medicine > Department of Biochemistry
07 Faculty of Science > Department of Biochemistry
Dewey Decimal Classification:570 Life sciences; biology
Date:March 2010
Deposited On:10 Mar 2010 07:18
Last Modified:05 Apr 2016 13:31
Publisher:Wiley-Blackwell
ISSN:0952-3499
Additional Information:The definitive version is available at www3.interscience.wiley.com
Publisher DOI:https://doi.org/10.1002/jmr.981
PubMed ID:19718684

Download

Download PDF  'Library screening by fragment-based docking'.
Preview
Content: Accepted Version
Filetype: PDF
Size: 1MB
View at publisher