Molecular Dynamics Results for Key Target Proteins and Active Compounds

Results of MD between key target proteins and active compounds, authored by Guiqin Bai and last updated on April 22, 2026. The dataset is a 5.5 KB XLS file available under a CC-BY-4.0 license on figshare.

Use Cases

• Analyzing protein-ligand binding stability based on molecular dynamics simulation results.
• Comparing interaction profiles of different active compounds against a common target protein.
• Validating computational docking poses with subsequent molecular dynamics trajectories.

Strengths

• Dataset is openly licensed (CC-BY-4.0).
• File size is small (5.5 KB), facilitating quick download and inspection.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Guiqin Bai via figshare

Collection Method

Likely generated from molecular dynamics simulations.

Freshness

Last updated 2026-04-22 17:33:30; freshness should be verified.