GPCR Selectivity Data for Docking Libraries with Varying Bio-like Similarity

A study comparing the selectivity of actives from ultralarge make-on-demand libraries and more bio-like in-stock libraries against the 5-HT2A receptor. The dataset includes experimental results from testing 16 ultralarge library agonists and 20 in-stock library ligands against 318 GPCRs. It was authored by Brendan W. Hall and last updated on 2026-05-08.

Use Cases

• Compare off-target selectivity profiles based on library similarity to bio-like molecules.
• Analyze subtype selectivity within the 5-HT2 receptor family based on the experimental results.
• Validate chemoinformatic predictions of off-targets using the provided experimental GPCR screening data.

Strengths

• Experimental validation against 318 GPCRs provides a broad selectivity profile.
• Direct comparison of 16 ultralarge library agonists and 20 in-stock library ligands offers a concrete sample size.
• Focus on a single target (5-HT2A receptor) allows for an in-depth study.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment.
• The dataset size is 12.1 MB, suggesting a relatively small scale of data.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Likely contains results from molecular docking simulations and subsequent experimental GPCR screening.

Freshness

Last updated 2026-05-08 17:38:01; freshness should be verified.