Protein-Ligand Binding Free Energy Calculations from MM/PBSA Analysis

5.5 KB of tabular data in XLS format containing protein-ligand binding free energy results from MM/PBSA (Molecular Mechanics/Poisson-Boltzmann Surface Area) analysis. The dataset was authored by Jing Wu and last updated on April 10, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.

Use Cases

• Training machine learning models to predict binding affinity based on MM/PBSA-derived free energy values.
• Benchmarking computational chemistry software against established MM/PBSA results.
• Analyzing the relationship between protein-ligand interactions and thermodynamic stability.
• Validating molecular dynamics simulation protocols for drug discovery pipelines.

Strengths

• Data is openly licensed (CC-BY-4.0), permitting reuse and redistribution.
• File size is 5.5 KB, indicating a focused and manageable dataset for initial analysis.
• Specific computational method (MM/PBSA) is clearly identified in the title and description.

Limitations

• Row count and column definitions are unknown, which limits suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's scope is limited to 5.5 KB, suggesting a small sample or focused case study.

Provenance

Source

figshare

Collection Method

Likely generated from computational molecular dynamics and MM/PBSA analysis.

Time Range

null

Freshness

Last updated 2026-04-10 17:39:42; freshness should be verified.

Geography

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