iScreening: The Drug Screening and De Novo System Base on the World’s Largest Traditional Chinese Medicine Database

The rapidly advancing researches on traditional Chinese medicine (TCM) have greatly intrigued pharmaceutical industries worldwide. To take initiative in the next generation of drug development, we constructed a cloud-computing system for TCM intelligent Screening (iScreening), based on the world’s largest TCM database.  iScreening is compacted platform for TCM docking with PLANTS module and followed by customized de novo drug design with LEA3D module. We further implemented a protein preparation tool that both extract protein of interest from a raw input file and estimate the size of ligand bind site. In addition, iScreening is designed with user-friendly graphic user interface for users with less experience with the command line interface systems. For customized docking, multiple docking services, including standard, in-water, pH environment, and flexible docking modules were implemented. Users can download first 200 TCM compounds of best docking results. For TCM de novo drug design, iScreening provides multiple molecular descriptors for a user’s interest. iScreening is the first, and the only, web-server that uses TCM compounds for virtual screening and de novo drug design. We believe our web-server can lead TCM research to a new era of drug development. The TCM docking and screening server is available at http://iscreening.cmu.edu.tw/.