TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

Calvin Yu-Chian Chen,Andreas Hofmann

doi:10.1371/journal.pone.0015939

Calvin Yu-Chian Chen, Andreas Hofmann

Open Access

https://doi.org/10.1371/journal.pone.0015939

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Abstract

Rapid advancing computational technologies have greatly speeded up the development of computer-aided drug design (CADD). Recently, pharmaceutical companies have increasingly shifted their attentions toward traditional Chinese medicine (TCM) for novel lead compounds. Despite the growing number of studies on TCM, there is no free 3D small molecular structure database of TCM available for virtual screening or molecular simulation. To address this shortcoming, we have constructed TCM Database@Taiwan (http://tcm.cmu.edu.tw/) based on information collected from Chinese medical texts and scientific publications. TCM Database@Taiwan is currently the world's largest non-commercial TCM database. This web-based database contains more than 20,000 pure compounds isolated from 453 TCM ingredients. Both cdx (2D) and Tripos mol2 (3D) formats of each pure compound in the database are available for download and virtual screening. The TCM database includes both simple and advanced web-based query options that can specify search clauses, such as molecular properties, substructures, TCM ingredients, and TCM classification, based on intended drug actions. The TCM database can be easily accessed by all researchers conducting CADD. Over the last eight years, numerous volunteers have devoted their time to analyze TCM ingredients from Chinese medical texts as well as to construct structure files for each isolated compound. We believe that TCM Database@Taiwan will be a milestone on the path towards modernizing traditional Chinese medicine.

Highlights

For thousands of years, traditional Chinese medicine (TCM) holds an important role in medical diagnosis and treatments in Eastern Asia
Due to lack of systematic investigation and poor understanding of TCM regimens, TCM is less recognized in the Western society
There is a need to establish a database to organize the enormous amounts of TCM data and make the virtual screening of TCM ingredients accessible

Summary

Introduction

Traditional Chinese medicine (TCM) holds an important role in medical diagnosis and treatments in Eastern Asia. There is a need to establish a database to organize the enormous amounts of TCM data and make the virtual screening of TCM ingredients accessible. The TCMGeneDIT database [1] is an effective search engine for TCM-related literature, but the information on the TCM constituents is not well organized. Other databases, including TCMD [2], Chinese Traditional Medicinal Herbs Database [3], and TCM-ID [4], provide general TCM information and 3D structures of TCM ingredients.

Results

Conclusion