PanGPCR: predictions for multiple targets, repurposing and side effects

Lu-Chi Liu, Ming-Yang Ho, Bo-Han Su, San-Yuan Wang, Ming-Tsung Hsu, Yufeng J Tseng

研究成果: 雜誌貢獻文章同行評審

摘要

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.PanGPCR is freely accessible at https://gpcrpanel.cmdm.tw/index.html.Supplementary data are available at Bioinformatics online.
原文未定義
期刊Bioinformatics
DOIs
出版狀態已發佈 - 九月 1 2020

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