TY - JOUR
T1 - PanGPCR: predictions for multiple targets, repurposing and side effects
T2 - Predictions for multiple targets, repurposing and side effects PanGPCR: Predictions for multiple targets, repurposing and side effects
AU - Liu, Lu Chi
AU - Ho, Ming Yang
AU - Su, Bo Han
AU - Wang, San Yuan
AU - Hsu, Ming Tsung
AU - Tseng, Yufeng J.
N1 - Publisher Copyright:
© 2021 Oxford University Press. All rights reserved.
PY - 2021/4/15
Y1 - 2021/4/15
N2 - 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.
AB - 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.
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U2 - 10.1093/bioinformatics/btaa766
DO - 10.1093/bioinformatics/btaa766
M3 - Article
C2 - 32915954
SN - 1367-4803
VL - 37
SP - 1184
EP - 1186
JO - Bioinformatics
JF - Bioinformatics
IS - 8
ER -