AlphaFold3 Covalent Ligand Discovery for Kinase BTK

Comprising results from a prospective virtual screening campaign using AlphaFold3 cofolding predictions to discover covalent inhibitors. It demonstrates the discovery of a novel covalent small molecule with potent inhibition against the model kinase BTK, validated by co-crystallography showing subangstrom accuracy. The dataset is provided in XLSX format.

Use Cases

• Analyze AlphaFold3 cofolding predictions and associated confidence metrics for ranking covalent binders against property-matched decoys.
• Compare the performance of AlphaFold3 predictions with state-of-the-art covalent docking tools for a set of protein kinases.
• Examine data from the prospective virtual screening campaign against the model kinase BTK to identify novel chemical matter.
• Validate predicted binding modes using co-crystallography results showing subangstrom accuracy.

Strengths

• Demonstrates a practical application of AlphaFold3 for discovering novel covalent inhibitors for kinases.
• Includes validation via co-crystallography showing subangstrom accuracy of predicted binding modes.
• Results show significant outperformance over state-of-the-art covalent docking tools for a set of protein kinases.

Limitations

• The dataset is small, with a file size of only 30.6 KB, indicating limited scope.
• Specific details on rows, columns, and sample data are unavailable, limiting reproducibility and analysis.
• Focus is primarily on the kinase BTK and a specific set of protein kinases, which may limit generalizability to other targets.

Provenance

Source

figshare, authored by Yoav Shamir.

Collection Method

Generated from a prospective virtual screening campaign using AlphaFold3 cofolding predictions.

Freshness

Last updated on 2026-03-20.