Small Molecule Inhibitors of Liver X Receptor for Pediatric Metabolic Disorders

Feifei Chen published this dataset on figshare on 2026-04-27. The data appears to be raw computational chemistry outputs related to the discovery of small molecule inhibitors for pediatric metabolic disorders. The 209.8 MB collection includes files in formats such as FCHK, GJF, TIF, ZIP, MAEGZ, LOG, IN, and GZ.

Use Cases

• Training molecular property prediction models using quantum chemistry outputs (inferred from domain, verify after download)
• Validating molecular docking and scoring functions with simulation data (inferred from domain, verify after download)
• Benchmarking virtual screening pipelines for pediatric drug discovery (inferred from domain, verify after download)

Strengths

• Published on figshare under a CC-BY-4.0 license, allowing for reuse and modification.
• Dataset size is 209.8 MB, indicating a medium-scale collection of computational files.
• Includes multiple file formats (FCHK, GJF, TIF, etc.) which likely contain complementary data from different stages of a computational workflow.

Limitations

• Metadata is minimal; actual content requires verification after download.
• Row count and specific column definitions are unknown, limiting suitability assessment.
• Data may reflect methodological bias inherent to the specific computational screening and simulation techniques used.

Provenance

Source

figshare

Collection Method

Likely generated through structure-based screening, density functional theory (DFT) analysis, and molecular dynamics (MD) simulations.

Freshness

Last updated 2026-04-27 17:22:13.