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TeroKit: A Database-Driven Web Server for Terpenome Research.

Tao Zeng¹, Zhihong Liu², Jingyuan Zhuang¹

¹Guangdong Provincial Key Laboratory of New Drug Design and Evaluation, School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, People's Republic of China.

Journal of Chemical Information and Modeling

|April 15, 2020

Summary

This summary is machine-generated.

A new database, TeroKit, catalogs over 110,000 terpenome molecules, aiding drug discovery. This comprehensive resource supports research into terpenoids and their derivatives for pharmaceutical development.

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Area of Science:

Natural Product Chemistry
Medicinal Chemistry
Bioinformatics

Background:

Natural products are crucial for drug discovery.
Terpenoids constitute the largest family of natural products.
The terpenome encompasses all terpenoid-like and derived compounds, including steroids.

Purpose of the Study:

To create the first comprehensive database for terpenome research.
To navigate the chemical and biological space of the terpenome.
To facilitate drug discovery efforts focused on terpenoids.

Main Methods:

Collected over 110,000 terpenome molecules from diverse sources.
Integrated public and computationally predicted data for each molecule.
Developed TeroKit as a free web server with practical toolkits.

Main Results:

The database includes molecules from 14,351 species and 1109 families.
Annotated data covers activities against 1366 biological targets.
TeroKit provides target profiling and conformer generation modules.

Conclusions:

TeroKit is a valuable, freely accessible resource for terpenome research.
The database and integrated tools streamline the exploration of terpenoids for drug discovery.
Facilitates understanding of terpenome's chemical and biological diversity.