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

doi:10.1093/bioinformatics/btaa766

PanGPCR: predictions for multiple targets, repurposing and side effects

Bioinformatics. 2021 May 23;37(8):1184-1186. doi: 10.1093/bioinformatics/btaa766.

Authors

Lu-Chi Liu¹, Ming-Yang Ho², Bo-Han Su¹, San-Yuan Wang³, Ming-Tsung Hsu⁴, Yufeng J Tseng^{1

2

4}

Affiliations

¹ Department of Computer Science and Information Engineering, National Taiwan University, Taipei 106, Taiwan.
² Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, Taipei 106, Taiwan.
³ Master Program in Clinical Pharmacogenomics and Pharmacoproteomics, College of Pharmacy, Taipei Medical University, Taipei 106, Taiwan.
⁴ Genome and Systems Biology Degree Program, National Taiwan University, Taipei, 106, Taiwan.

PMID: 32915954
DOI: 10.1093/bioinformatics/btaa766

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Drug Discovery
Drug Repositioning*
Humans
Ligands
Receptors, G-Protein-Coupled* / genetics

Substances

Ligands
Receptors, G-Protein-Coupled