Liu L.-CHo M.-YSu B.-HWang S.-YHsu M.-TYUFENG JANE TSENG2021-09-022021-09-02202113674803https://www.scopus.com/inward/record.uri?eid=2-s2.0-85107091360&doi=10.1093%2fbioinformatics%2fbtaa766&partnerID=40&md5=e9b13eb8b946bc14909237516b5d7e07https://scholars.lib.ntu.edu.tw/handle/123456789/581480Summary: Drug discovery targeting G protein-coupled receptors (GPCRs), the largest known class of therapeutic targets, is challenging. To facilitate the rapid discovery and development of GPCR drugs, we built a system, PanGPCR, to predict multiple potential GPCR targets and their expression locations in the tissues, side effects and possible repurposing of GPCR drugs. With PanGPCR, the compound of interest is docked to a library of 36 experimentally determined crystal structures comprising of 46 docking sites for human GPCRs, and a ranked list is generated from the docking studies to assess all GPCRs and their binding affinities. Users can determine a given compound s GPCR targets and its repurposing potential accordingly. Moreover, potential side effects collected from the SIDER (Side- Effect Resource) database and mapped to 45 tissues and organs are provided by linking predicted off-targets and their expressed sequence tag profiles. With PanGPCR, multiple targets, repurposing potential and side effects can be determined by simply uploading a small ligand. ? 2021 Oxford University Press. All rights reserved.G protein coupled receptor; ligand; drug development; drug repositioning; genetics; human; Drug Discovery; Drug Repositioning; Humans; Ligands; Receptors, G-Protein-Coupled[SDGs]SDG3journal article10.1093/bioinformatics/btaa766329159542-s2.0-85107091360