Innovation in Drug Discovery through Information Technology

Traditional drug discovery begins by identifying a biological substance (target protein) related to a disease and finding small chemical compounds that can control that function in a library of known chemical compounds. This limits the search space from the start, making it difficult to create chemical compounds with new structures (new drugs). In recent years, improved performance in computer processing has made it possible to research and develop drugs using computers and information technology (IT) in a process called 'IT-based drug design'that goes beyond existing chemical compounds and expands the search space dramatically. It uses the three-dimensional structures of proteins and chemical compounds and molecular simulations to enable the design of drug candidates that include unknown virtual substances. This paper provides an overview of IT-based drug design that makes breakthroughs in drug design possible through exhaustive, high-speed search techniques and molecular simulations.