NaPLeS

NaPLeS computes a Natural Product Likeness Score that quantifies how closely chemical structures resemble known natural products (secondary metabolites) for prioritization in drug discovery and bioactive compound research.

Key Features:

• Natural Product Likeness Scoring: Computes a numeric score representing the resemblance of a chemical compound to known natural products.
• Structure-based assessment: Evaluates chemical structures to derive the likeness score.
• Virtual library screening: Applies the scoring system to entries in virtual chemical libraries to enable compound prioritization.
• Method provenance: Implements the Natural Product Likeness approach originating from Ertl et al.

Scientific Applications:

• Compound prioritization for drug discovery: Ranks compounds by natural product likeness to identify promising starting points for drug development.
• Virtual library filtering: Selects subsets of virtual libraries enriched for natural-product-like molecules.
• Bioactive compound research: Supports identification of compounds with higher likelihood of inherent bioactivity based on similarity to secondary metabolites.

Methodology:

Computes the Natural Product Likeness Score for chemical structures using the method of Ertl et al., applied to entries in virtual chemical libraries.