tcm database@taiwan the worlds largest traditional chinese medicine database for drug screening in silico中医database@taiwan世界最大的中药数据库硅片的药物筛选.pdf

TCM Database@Taiwan: The World’s Largest Traditional Chinese Medicine Database for Drug Screening In Silico Calvin Yu-Chian Chen1,2,3* 1 School of Chinese Medicine, China Medical University, Taichung, Taiwan, 2 Department of Bioinformatics, Asia University, Taichung, Taiwan, 3 Department of Computational and Systems Biology, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States of America 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 (.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