Protein-Ligand Binding Free Energy Calculations for 57 Bioactive Compounds

9.5 KB of computational chemistry results for 57 traditionally used bioactive compounds. The data, authored by Amir Ali and last updated in April 2026, was generated using the MM/GBSA approach to calculate binding free energies for proteins like amylase and glucosidase. This method is commonly employed to study binding mechanisms and therapeutic efficacy.

Use Cases

• Compare binding affinities of different compounds based on the calculated free energies mentioned in the description
• Study protein-ligand interaction mechanisms for targets like amylase and glucosidase based on the computational evaluation described
• Screen for potential therapeutic efficacy against Type 2 diabetes based on the described binding calculations for bioactive compounds
• Validate computational chemistry methods by comparing MM/GBSA results with other approaches as suggested by the dataset's focus

Strengths

• Dataset is small (9.5 KB), ensuring fast download and processing.
• Focuses on a specific, well-defined computational method (MM/GBSA) for a clear scientific application.
• Includes results for 57 compounds, providing a basis for comparative analysis.
• Released under a permissive CC-BY-4.0 license for broad reuse.

Limitations

• Row count and specific column definitions are unknown, limiting suitability assessment.
• Description metadata is limited; actual data structure and quality require manual inspection after download.
• The dataset's small size indicates limited scope, likely containing only summary results rather than raw simulation data.

Provenance

Source

figshare, author Amir Ali.

Collection Method

Likely contains results from computational chemistry simulations using the MM/GBSA method.

Time Range

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Freshness

Last updated 2026-04-03 17:42:50; freshness should be verified.

Geography

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