HADDOCK Docking Scores for Chlorotoxin and MMP-2 Peptide Fragments

Docking scores from accepted HADDOCK poses for chlorotoxin and its C-terminal fragments binding to matrix metalloproteinase-2 (MMP-2). The dataset was created by Eli Blaney and last updated on April 9, 2026. It is a 5.5 KB Excel file containing results from a study using molecular docking and dynamics simulations to investigate peptide-protein interactions.

Use Cases

• Benchmarking molecular docking methodologies based on the described use of HPEPDOCK, HADDOCK, and AlphaFold2.
• Analyzing peptide binding energies to MMP-2 based on the described MMPBSA calculations.
• Investigating allosteric binding sites on MMP-2 based on the description of peptides binding to non-catalytic regions.
• Comparing the binding stability of different peptide fragments based on the described configurational entropy and RMSD analyses.

Strengths

• Dataset is small (5.5 KB), facilitating quick download and inspection.
• Results are derived from three molecular docking methodologies and 500 ns molecular dynamics simulations as described.
• Published under a permissive CC-BY-4.0 license.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's scope is limited to docking scores from one platform (HADDOCK) within a broader study.

Provenance

Source

figshare

Collection Method

Generated via molecular docking (HADDOCK) and molecular dynamics simulations followed by MMPBSA calculations, as described.

Time Range

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Freshness

Last updated 2026-04-09 17:26:14; freshness should be verified.

Geography

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