AOCD

AOCD provides a curated database of 349 natural small molecules from 307 plant species, 26 marine organisms, and 16 microbial sources organized by mechanism—pancreatic lipase inhibition (PL), appetite suppression (AS), and adipogenesis inhibition (AD)—to support chemoinformatic analysis of anti-obesity compounds.

Key Features:

• Comprehensive composition: Contains 349 compounds isolated from 307 plant species, 26 marine organisms, and 16 microbial sources.
• Dataset structure: Data are organized into three mechanism-specific datasets: pancreatic lipase inhibition (PL), appetite suppression (AS), and adipogenesis inhibition (AD).
• Chemoinformatics platform: Supports analysis using the Platform for Unified Molecular Analysis (PUMA).
• Molecular descriptors: Enables calculation and querying of molecular descriptors for compound characterization.
• Scaffold diversity: Provides scaffold diversity analyses to evaluate core structural variety across compounds.
• Structural fingerprint diversity: Includes structural fingerprint similarity analyses to assess pairwise compound relationships.
• Diversity metrics: Uses Euclidean distance metrics based on molecular properties to quantify compound diversity, with the PL dataset noted for high diversity.

Scientific Applications:

• Targeted chemoinformatic analysis: Enables mechanism-specific chemoinformatic studies of anti-obesity compounds using PL, AS, and AD datasets.
• Lead identification: Facilitates identification and prioritization of natural-product leads for anti-obesity drug discovery based on descriptors, scaffolds, and fingerprint similarity.
• Comparative diversity assessment: Supports comparative analyses of compound diversity across botanical, marine, and microbial sources.

Methodology:

Datasets are curated by mechanism (PL, AS, AD) and analyzed with PUMA through computation of molecular descriptors, scaffold diversity, structural fingerprint similarity, and Euclidean distance metrics to assess compound diversity.