-
A set of experimentally validated decoys for the human CC chemokine receptor 7 (CCR7) obtained by virtual screening [Elektronski vir]Proj, Matic ...We present a state-of-the-art virtual screening workflow aiming at the identification of novel CC chemokine receptor 7 (CCR7) antagonists. Although CCR7 is associated with a variety of human ... diseases, such as immunological disorders, inflammatory diseases, and cancer, this target is underexplored in drug discovery and there are no potent and selective CCR7 small molecule antagonists available today. Therefore, computer-aided ligand-based, structure-based, and joint virtual screening campaigns were performed. Hits from these virtual screenings were tested in a CCL19-induced calcium signaling assay. After careful evaluation, none of the in silico hits were confirmed to have an antagonistic effect on CCR7. Hence, we report here a valuable set of 287 inactive compounds that can be used as experimentally validated decoys.Source: Frontiers in pharmacology [Elektronski vir]. - ISSN 1663-9812 (Vol. 13, 2022, str. 1-13)Type of material - e-articlePublish date - 2022Language - englishCOBISS.SI-ID - 101491459
Author
Proj, Matic |
De Jonghe, Steven |
Van Loy, Tom |
Jukič, Marko |
Meden, Anže |
Ciber, Luka |
Podlipnik, Črtomir |
Grošelj, Uroš |
Konc, Janez |
Schols, Dominique |
Gobec, Stanislav, 1970-
Topics
Citokini |
virtual screening |
decoys |
chemical library |
computer-aided drug design |
CCR7 |
GPCR |
virtualno rešetanje |
vabe |
kemična knjižnica |
računalniško podprto načrtovanje zdravil |
kemokinski receptor
Shelf entry
Permalink
- URL:
Impact factor
Access to the JCR database is permitted only to users from Slovenia. Your current IP address is not on the list of IP addresses with access permission, and authentication with the relevant AAI accout is required.
Year | Impact factor | Edition | Category | Classification | ||||
---|---|---|---|---|---|---|---|---|
JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Select the library membership card:
DRS, in which the journal is indexed
Database name | Field | Year |
---|
Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
---|---|
Proj, Matic | 52376 |
De Jonghe, Steven | |
Van Loy, Tom | |
Jukič, Marko | 32587 |
Meden, Anže | 53584 |
Ciber, Luka | 53448 |
Podlipnik, Črtomir | 15293 |
Grošelj, Uroš | 22602 |
Konc, Janez | 25435 |
Schols, Dominique | |
Gobec, Stanislav, 1970- | 15284 |
Select pickup location:
Material pickup by post
Notification
Subject headings in COBISS General List of Subject Headings
Select pickup location
Pickup location | Material status | Reservation |
---|
Please wait a moment.