ISM Benchmarks: GPCRs (Insilico)

87-benchmark GPCR affinity suite on ScienceAIBench / InsilicoBench / DDB — kinome-scale coverage of class A/B/C GPCRs.

Composite

87.6

Experimental validation

Retrospective

Stages

Hit IDLead ID / ADMET

Modalities

small-moleculeprotein-general

Task types

binding-affinity

Size

benchmarks: 87
gpcr_targets: 87

License

CC-BY

First release

2025-02

Last updated

2026-04

Official site

→ project page

Leaderboard

→ leaderboard

Dataset

→ dataset

Code / GitHub

→ repository

HuggingFace

→ HF

Paper

GPCR affinity benchmark methodology · I, n, s, i, l, i, c, o, , A, I, , T, e, a, m · 2025 · paper · doi:N/A — portal · 8 citations

Flags

none

Experts

Alex Zhavoronkov, Alex Aliper, Alex Zhebrak

Groups

Insilico Medicine

Hosted by

ScienceAIBench, InsilicoBench, Drug Discovery Benchmarks (DDB)

Related benchmarks

PDBbind, ChEMBL

Rubric (7-criterion)

rigor

coverage

maintenance

adoption

quality

accessibility

industry_relevance

Notes

Largest open GPCR affinity benchmark. Leaderboards test external frontier LLMs — not self-referential.

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