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

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 webbased 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. Citation: Chen CY-C (2011) TCM Database@Taiwan: The World’s Largest Traditional Chinese Medicine Database for Drug Screening In Silico. PLoS ONE 6(1): e15939. doi:10.1371/journal.pone.0015939 Editor: Andreas Hofmann, Griffith University, Australia Received October 25, 2010; Accepted November 30, 2010; Published January 6, 2011 Copyright: 2011 Calvin Yu-Chian Chen. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Funding: The research was supported by grants from the National Science Council of Taiwan (NSC 99-2221-E-039-013-), China Medical University (CMU99-S-02) and Asia University (CMU98-ASIA-09). This study is also supported in part by Taiwan Department of Health Clinical Trial and Research Center of Excellence (DOH99-TD-B-111-004) and Taiwan Department of Health Cancer Research Center of Excellence (DOH99-TD-C-111-005). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. Competing Interests: The author has declared that no competing interests exist. * E-mail: [email protected]; [email protected]