MMGBSA Binding Free Energy Calculations for Selected Ligands

Post-simulation MMGBSA-based binding free energy data is provided in a 5.5 KB XLS file. The dataset was uploaded by Md. Nazmussakib Shuvo to figshare and was last updated in April 2026. It contains calculated binding affinities for a set of ligands, with one specific compound noted as an exception.

Use Cases

• Rank ligand binding affinity using the MMGBSA free energy values.
• Compare the relative potency of 17-epi-17-Hydroxyazadiradione against other selected ligands.
• Validate molecular docking poses with post-simulation energy calculations.
• Screen virtual compound libraries based on calculated binding free energy thresholds.

Strengths

• Data is openly licensed under CC-BY-4.0.
• File size of 5.5 KB indicates a focused, specific dataset.

Limitations

• The dataset is very small at 5.5 KB, suggesting limited scope and a small number of ligands.
• No column names, row counts, or sample data are provided, obscuring the data structure.
• The provenance and methodology details for the MMGBSA simulations are not described.

Provenance

Source

figshare, uploaded by Md. Nazmussakib Shuvo.

Collection Method

Post-simulation MMGBSA (Molecular Mechanics Generalized Born Surface Area) calculations.

Freshness

Last updated in April 2026.