With the great progress of combinatorial chemistry since the 1990s, large chemical libraries became the major source of modern drug discovery procedures. Over the past ten years, this effort also stimulated the development of High Throughput Screening (HTS) techniques. The progress of chemical synthesis (e.g., synthesizing large chemical libraries) and testing methods (e.g., HTS) has advanced cheminformatics research into a new stage. When a new compound is proposed for any specific study, it may have been tested hundreds of times by other research groups. Gathering and using all the existing data (e.g., all previous testing results of the same compound) has become an urgent need for the scientific community. We face more challenges with data storage, management, and modeling in the current “big data” era. The mission of our research is to design and provide useful cheminformatics tools to answer the above challenges. If you feel interested in reading more details about our ongoing research projects, please view our major research projects below. We welcome all potential collaborators! Please view our major research projects below.