TeroKit

TeroKit integrates a comprehensive, annotated terpenome database with computational modules for target profiling and conformer generation to support analysis of terpenoid- and steroid-derived natural products.

Key Features:

• Comprehensive terpenome database: Houses over 110,000 annotated terpenome molecules compiled from 14,351 species across 1,109 families.
• Compound-target associations: Links terpenome compounds to 1,366 distinct biological targets.
• Target profiling module: Provides computational target profiling of terpenoid-like compounds.
• Conformer generation module: Generates molecular conformers for terpenome compounds.
• Coverage of terpenoid and steroid chemical space: Includes terpenoids, terpenoid-like and terpenoid-derived compounds, including steroids and their derivatives.
• Computational predictions and annotations: Supplies annotated information and computational predictions related to terpenoid compounds.

Scientific Applications:

• Natural product and terpenome research: Characterizes chemical diversity and structural complexity across terpenoids and related compounds.
• Drug discovery and pharmacology: Supports identification and analysis of bioactive terpenoids, with relevance to compounds such as artemisinin and paclitaxel.
• Target identification and profiling: Enables profiling of compound–target relationships for biological target exploration.
• Comparative chemotaxonomy: Facilitates cross-species and cross-family comparison of terpenome composition and annotations.

Methodology:

Compilation and annotation of >110,000 terpenome molecules across 14,351 species and 1,109 families, combined with computational modules for target profiling and conformer generation.