Design of Cyclic Vinyl Sulfones as WRN Covalent Inhibitors

2.5 KB of data from a drug discovery project targeting the Werner syndrome helicase (WRN) protein. The dataset, authored by Justin A. Caravella and shared on figshare, describes the structure-based design of covalent inhibitors, including compound 26, which demonstrated in vivo efficacy in an MSI-H Xenograft tumor model. It was last updated on April 29, 2026.

Use Cases

• Training models to predict covalent inhibitor binding based on structural features mentioned in the description.
• Analyzing structure-activity relationships for cyclic vinyl sulfone compounds.
• Benchmarking computational workflows for structure-based drug design (SBDD) in oncology.

Strengths

• Data is associated with a published research workflow that identified a potent and selective covalent inhibitor (compound 26).
• The dataset is small (2.5 KB), facilitating quick inspection and download.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The 2.5 KB size suggests a very limited scope, likely containing summary data rather than raw experimental results.

Provenance

Source

figshare, author Justin A. Caravella.

Collection Method

Likely contains results from structure-based drug design (SBDD) and a computational workflow described in the associated research.

Freshness

Last updated 2026-04-29 20:06:30; freshness should be verified.