Computer-aided drug design (CADD) is a critical preliminary step in drug discovery and is currently widely used by the pharmaceutical industry. The well-documented but largely untapped realm of traditional Chinese medicine is slowly gaining recognition and interest in a pharmaceutical field previously dominated by western medicine. Combining high-throughput screening of computer-aided drug design (CADD) with traditional Chinese medicine presents a high-tech integration that can efficiently screen for TCM candidates with pharmaceutical potential. This research aims to provide user-friendly fundamental tools for pharmaceutical analysis of traditional Chinese medicine by (1) continuously updating TCM Database@Taiwan to offer the most comprehensive TCM related small-molecule structure bank, (2) offering protein-ligand docking online services, and (3) constructing a cloud-computing system for predicting the bioactivity of TCM compounds. Within this year, more than 10,000 new compound structures have been updated to the existing database. Currently, the TCM Database@Taiwan houses 2D and 3D structures of small compounds encompassing more than 600 traditional Chinese medicine and herbs, remaining the world’s largest database for TCM compounds. A protein-ligand docking service was added to the existing TCM Database@Taiwan to enable screening for potential drug ligands of a specified protein. The integrated platforms of iScreen and iSMART offer free cloud computing TCM screening and docking services to worldwide TCM researchers.
