Recent breakthroughs in molecular structure determination both in experiment (x-ray crystallography and cryo-EM) and homology modeling (e.g., DeepMind’s Alphafold) have ushered a hope for accelerated pace in structure-based drug design against GPCRs. In this context, virtual screening and computer aided drug design have already proven useful in selecting a small subset of promising ligands for later tests thereby reducing cost and efficiency in biomedical research.
Computer-aided drug design: Virtual screening and structural bioinformatics for discovery of new GPCR ligands
G-protein coupled receptor (GPCRs) form the largest superfamily of membrane proteins in human. 34% of the marketed small molecule drugs bind to GPCRs. Tens of millions of compounds are commercially available for screening against GPCRs in experimental setting, which is impractical for academia and industry.
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Published July 4, 2023 9:52 AM
- Last modified Oct. 23, 2023 11:45 AM