PanGPCR: predictions for multiple targets, repurposing and side effects: Predictions for multiple targets, repurposing and side effects 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

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.

原文英語
頁(從 - 到)1184-1186
頁數3
期刊Bioinformatics
37
發行號8
DOIs
出版狀態已發佈 - 四月 15 2021

ASJC Scopus subject areas

  • 統計與概率
  • 生物化學
  • 分子生物學
  • 電腦科學應用
  • 計算機理論與數學
  • 計算數學

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