Library of 57 Bioactive Compounds with PubChem IDs and SMILES

Amir Ali's dataset is a library of 57 compounds identified through LC-MS analysis. All compounds are linked to their PubChem identifier and canonical SMILES representation. The dataset was last updated on April 3, 2026, and is shared under a CC-BY-4.0 license.

Use Cases

• Predicting molecular binding mechanisms based on SMILES structures.
• Evaluating therapeutic efficacy and toxicity for compounds related to type 2 diabetes.
• Screening for glucosidase and amylase inhibitors based on the identified compound library.
• Linking experimental LC-MS results to standardized chemical databases via PubChem IDs.

Strengths

• Includes 57 specific compounds with explicit PubChem and SMILES links.
• Data is structured in a tabular XLS format, facilitating computational access.
• Released under a permissive CC-BY-4.0 license for reuse.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment.
• The dataset is very small at 17.5 KB, indicating a limited scope.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Author: Amir Ali. Platform: figshare.

Collection Method

Compounds were identified through LC-MS analysis.

Time Range

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Freshness

Last updated 2026-04-03 17:42:45; freshness should be verified.

Geography

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