J Chem Inf Comput Sci. 2002 May-Jun; 42(3): 481-9.

A 3D structure database of components from Chinese traditional medicinal herbs.

Qiao X, Hou T, Zhang W, Guo S, Xu X.

College of Chemical and Molecular Engineering, Beida Yang ShengTang Joint Laboratory for Natural Product, Peking University, Beijing 100871, China.

This article described a 3D structure database of components extracted from Chinese Traditional Medicinal (CTM) herbs. It offers not only basic molecular properties and optimized 3D structure of the compounds but also detailed information on their herbal origin, including basic herbal category (e.g. English name, Latin name, and family), effective parts, and clinical effects. An easy to use, interactive GUI browser allows users to perform various searches via complex logical query builder. Combined with the latest network database engine (MySQL), it can achieve excellent performance under both a local network and an Internet environment. We have tested it on the design of inhibitors of NS3-NS4A protease. Results show that the structure database of components extracted from Chinese medicinal herbs can be a rich source in searching the lead compound.