20.500.12556/RUL-145326 A set of experimentally validated decoys for the human CC chemokine receptor 7 (CCR7) obtained by virtual screening 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. virtual screening decoys chemical library computer-aided drug design CCR7 GPCR virtualno rešetanje vabe kemična knjižnica računalniško podprto načrtovanje zdravil kemokinski receptor citokini true false true Angleški jezik Slovenski jezik Članek v reviji 2023-04-17 15:49:04 2023-04-17 15:49:07 2023-04-18 03:32:57 0000-00-00 00:00:00 2022 0 0 13 str. Vol. 13, art. 855653 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 61+615 1663-9812 10.3389/fphar.2022.855653 101491459 fphar-13-855653.pdf fphar-13-855653.pdf 1 68497E82DC2C7CF45D5122963B4DCE35 9c79c0b20f60fe1fe26549470ac4d04892f1769dd4e3e21f09a96575557e3575 ba239de4-dd26-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=168158 https://www.frontiersin.org/articles/10.3389/fphar.2022.855653/full 1 7802f26a-dd26-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=168157 Fakulteta za farmacijo Fakulteta za kemijo in kemijsko tehnologijo 0 0 0