Abstract:As the big data era approaching, supercomputer-guided rational drug discovery and design provides a new opportunity for modern drug discovery. The infrastructure upgrades of e-science platform, including the high-performance computers' microprocessors development, and the appearance of new resource pattern, connect supercomputer with computational biology and computational chemistry, add new features to the traditional drug discovery and computer-aided drug design, as well as speed up the research process of the molecular dynamics simulation and the virtual screening. To illustrate the advantage of e-science platform in efficiency enhancement, cost reduction, process acceleration, risk management, as well as value improvement of research and innovative ability, this review covers a comprehensive range of the current development of rational drug design from three respects: the methodology research of drug design, the pharmacokinetics model design, and the drug design application.