TY - JOUR
T1 - 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 - btaa766
PY - 2020/9/1
Y1 - 2020/9/1
N2 - 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.
AB - 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.
U2 - 10.1093/bioinformatics/btaa766
DO - 10.1093/bioinformatics/btaa766
M3 - 文章
JO - Bioinformatics
JF - Bioinformatics
SN - 1367-4803
ER -