Small-Molecule TNF-Alpha Inhibitor Candidates Identified via Machine Learning

Raw data from a computational drug discovery project targeting tumor necrosis factor-alpha (TNF-α). The dataset includes Python scripts and CSV files totaling 3.0 MB, published by Hongli Zhang on figshare under a CC-BY-4.0 license and last updated in May 2026. The files likely contain molecular descriptors, screening scores, and modeling results for candidate compounds.

Use Cases

• Training ML models to predict TNF-α inhibitor activity from molecular features (inferred from domain, verify after download)
• Benchmarking molecular docking or molecular dynamics simulation pipelines (inferred from domain, verify after download)
• Validating multi-scale modeling approaches for early-stage drug discovery (inferred from domain, verify after download)

Strengths

• Published on figshare under a permissive CC-BY-4.0 license
• Includes both Python scripts and CSV files for reproducibility
• Last updated on 2026-05-12 12:06:11

Limitations

• Metadata is minimal; actual content requires verification after download
• Row count is unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download

Provenance

Source

Hongli Zhang

Collection Method

Machine learning-guided screening and multiscale molecular modelling

Freshness

Last updated 2026-05-12 12:06:11