Structure-Guided Discovery of a Nonpeptidic MT5-MMP Inhibitor

A dataset describing the identification of a first nonpeptidic inhibitor for MT5-MMP, a target in Alzheimer's disease. The data likely contains results from a structure-guided approach using a homology model, molecular dynamics, and docking of a 3851-compound library. It was authored by Antoine Magniez and last updated on May 25, 2026.

Use Cases

• Training predictive models for inhibitor binding based on docking pose analysis mentioned in the description
• Benchmarking homology modeling techniques for metalloproteinases based on the MT3-MMP/batimastat structure reference
• Optimizing zinc-binding group scaffolds for drug candidates based on the hydroxamic acid replacement described

Strengths

• Includes experimental inhibition data with a specific IC50 value (3 nM for batimastat)
• Based on a focused library of 3851 compounds screened via ensemble docking

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• Description metadata is limited; actual data quality requires manual inspection after download

Provenance

Source

figshare

Collection Method

Structure-guided discovery via homology modeling, molecular dynamics, and ensemble docking.

Freshness

Last updated 2026-05-25 15:36:37; freshness should be verified