August 5, 2025

Systematic Generation of Drug-Like Molecules via Biologically Safe Fragment-Based Rules Reveals Chemical Space Saturation Using RDKit and PubChem

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Systematic generation of drug-like compounds shows chemical space saturation in cheminformatics, indicating limitations in current datasets.

MAIN FINDING: Fragment-based rules can produce drug-like molecules effectively, highlighting chemical space saturation.
KEY EVIDENCE: Most generated compounds overlap significantly with known chemicals in the PubChem database.
APPROACH: The method used a stochastic SMILES generator to create diverse molecular structures from simple components.
SIGNIFICANCE: This work emphasizes the need for advanced criteria to explore truly unique chemical spaces beyond existing databases.

Yathu Krishna Y K (2025) studied this question.

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Systematic generation of drug-like compounds shows chemical space saturation in cheminformatics, indicating limitations in current datasets.