Docking Scores for FabH Inhibitors Against E. Coli

Molecular docking scores for 11 synthetic compounds (labeled 3a to 3k) targeting the E. coli enzyme FabH (PDB ID: 5BNR). Saad Alghamdi published this dataset in April 2026 via figshare. The dataset is a single 9.5 KB Excel file.

Use Cases

• Rank compounds 3a–3k by their predicted binding affinity to the E. coli FabH enzyme using the provided docking scores.
• Validate or correlate docking scores from this specific target (5BNR) with experimental inhibition data for the same compounds.
• Use the compound identifiers and associated scores as a benchmark set for testing new molecular docking software or scoring functions.

Strengths

• Provides docking scores for 11 distinct compounds against a specific, well-defined protein target (PDB ID: 5BNR).
• Released under a permissive CC-BY-4.0 license, allowing for wide reuse and modification.

Limitations

• Extremely small scale with only 11 data points (compounds), limiting statistical analysis.
• Contains only final docking scores; lacks supporting data like compound structures, binding poses, or experimental validation.
• Unknown if scores are from a single docking software or represent an average, reducing reproducibility without additional context.

Provenance

Source

figshare, author Saad Alghamdi.

Collection Method

Results from computational molecular docking simulations.

Time Range

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Freshness

Last updated in April 2026, indicating recent availability.

Geography

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