Zinc Binding Group Library with 41 SMARTS Patterns for Drug Discovery

A cheminformatic library of 41 SMARTS patterns defines zinc binding groups (ZBGs) for drug discovery. The data was generated by Guoli Xiong through systematic modeling of bioactive ligands targeting zinc metalloenzymes. The dataset was last updated on April 26, 2026.

Use Cases

• Enriching potential zinc metalloenzyme inhibitors based on the defined ZBG library.
• Optimizing drug-likeness profiles of candidate molecules using cheminformatic analysis.
• Modulating subtype selectivity of inhibitors through identified binding group features.

Strengths

• Contains a specific library of 41 SMARTS patterns for zinc binding groups.
• Derived from systematic modeling and cheminformatic analysis of bioactive ligands.
• Explicitly validated in three different application scenarios as described.

Limitations

• Dataset size is only 1.0 KB, indicating a very limited scope of content.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Guoli Xiong via figshare.

Collection Method

Bioactive ligands targeting zinc metalloenzymes were collected, followed by modeling with twelve binary classifiers and interpretable machine learning methods.

Freshness

Last updated 2026-04-26 18:05:07; freshness should be verified.