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  4. Computational discovery and experimental confirmation of TLR9 receptor antagonist leads
 
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2016
Zeitschriftenaufsatz
Titel

Computational discovery and experimental confirmation of TLR9 receptor antagonist leads

Abstract
Toll-like receptors (TLR) are receptors of innate immunity that recognize pathogen associated molecular patterns. They play a critical role in many pathological states, in acute and chronic inflammatory processes. TLR9 is a promising target for drug discovery, since it has been implicated in several pathologies, including defense against viral infections and psoriasis. Immune-modulators are promising molecules for therapeutic intervention in these indications. TLR9 is located in the endosome and activated by dsDNA with CpG motives encountered in microbial DNA. Here we report on a combined approach to discover new TLR9 antagonists by computational chemistry and cell based assays. We used our in-house iterative stochastic elimination (ISE) algorithm to create models that distinguish between TLR9 antagonists ("actives") and other molecules ("inactives"), based on molecular physicochemical properties.
Author(s)
Zatsepin, Maria
Mattes, Angela
Rupp, Steffen
Finkelmeier, Doris
Basu, Arijit
Burger-Kentischer, Anke
Goldblum, Amriam
Zeitschrift
Journal of chemical information and modeling
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DOI
10.1021/acs.jcim.6b00070
Language
Englisch
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