PanGPCR: predictions for multiple targets, repurposing and side effects
| العنوان: | PanGPCR: predictions for multiple targets, repurposing and side effects |
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| المؤلفون: | Ming Yang Ho, Lu Chi Liu, Bo-Han Su, Yufeng J. Tseng, San Yuan Wang, Ming Tsung Hsu |
| المصدر: | Bioinformatics. 37:1184-1186 |
| بيانات النشر: | Oxford University Press (OUP), 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Statistics and Probability, Computer science, Computational biology, Crystal structure, Ligands, Biochemistry, Receptors, G-Protein-Coupled, 03 medical and health sciences, 0302 clinical medicine, Drug Discovery, Humans, Molecular Biology, Repurposing, 030304 developmental biology, Binding affinities, 0303 health sciences, Expressed sequence tag, Ligand, Drug discovery, Drug Repositioning, Computer Science Applications, Computational Mathematics, Drug repositioning, Computational Theory and Mathematics, Drug development, Docking (molecular), 030217 neurology & neurosurgery |
| الوصف: | Summary 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. Availability and implementation PanGPCR is freely accessible at https://gpcrpanel.cmdm.tw/index.html. Supplementary information Supplementary data are available at Bioinformatics online. |
| تدمد: | 1367-4811 1367-4803 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4ad342bfb767ae8abf1312e9ea8531d https://doi.org/10.1093/bioinformatics/btaa766 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....b4ad342bfb767ae8abf1312e9ea8531d |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13674811 13674803 |
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