What question did this study set out to answer?

The research aims to integrate computational and experimental approaches to improve GPCR drug discovery.

April 11, 2026npj Drug Discovery.1 citationsOpen Access

Accelerating GPCR drug discovery through computation and experiment integrated with direct detection of ligand binding events

JSJudith Su SLStephen B. Liggett SKSoo-Kyung Kim

Key Points

The research aims to integrate computational and experimental approaches to improve GPCR drug discovery.
Developed a workflow combining computational modeling and functional assays.
Utilized FLOWER for label-free optical biosensing to measure ligand-receptor interactions.
Employed bitter and sweet taste receptors as model systems.
The workflow clarified ambiguous receptor activation mechanisms.
Enhanced detection of direct ligand binding events was achieved using FLOWER.
The strategy is applicable for discovering selective GPCR-targeting therapeutics.

Abstract

We present a perspective on an integrated workflow for GPCR drug discovery that combines computational modeling, functional cellular assays, and FLOWER, a label-free ultra-sensitive optical biosensing system for quantitating direct ligand receptor binding. We use bitter and sweet taste receptors (TAS2Rs and T1R2/T1R3) as examples of how FLOWER resolves receptor activation mechanisms left ambiguous after in silico screening and cell assays. This workflow offers a generalizable strategy for accelerating the discovery of selective and mechanism informed GPCR targeting therapeutics.

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