In:
Bioinformatics, Oxford University Press (OUP), Vol. 32, No. 10 ( 2016-05-15), p. 1574-1576
Kurzfassung:
Summary: Allosteric ligands have increasingly gained attention as potential therapeutic agents due to their higher target selectivity and lower toxicity compared with classic orthosteric ligands. Despite the great interest in the development of allosteric drugs as a new tactic in drug discovery, the understanding of the ligand–protein interactions underlying allosteric binding represents a key challenge. Herein, we introduce Alloscore, a web server that predicts the binding affinities of allosteric ligand–protein interactions. This method exhibits prominent performance in describing allosteric binding and could be useful in allosteric virtual screening and the structural optimization of allosteric agonists/antagonists. Availability and implementation: The Alloscore server and tutorials are freely available at http://mdl.shsmu.edu.cn/alloscore Contact: jian.zhang@sjtu.edu.cn Supplementary information: Supplementary data are available at Bioinformatics online.
Materialart:
Online-Ressource
ISSN:
1367-4811
,
1367-4803
DOI:
10.1093/bioinformatics/btw036
Sprache:
Englisch
Verlag:
Oxford University Press (OUP)
Publikationsdatum:
2016
ZDB Id:
1468345-3
SSG:
12
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