Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation

With recent trends toward the use of big data for drug discovery-related databases, increased computing scale and speed, and sophisticated computation theory for molecular design, in silico drug discovery is becoming an increasingly practical technique. Prior to 2010, its contribution was limited to the early-stage drug discovery of feasible targets; however, applications of recent new technologies to more difficult and complicated targets have led to the effective drug design in the late stage of the drug discovery process. Herein, after reviewing recent in silico drug discovery that utilizes information science (informatics, including artificial intelligence (AI)) and computational science (biomolecular simulations based on molecular dynamics and quantum mechanics), we introduce actual cases of in silico drug discovery. Finally, we discuss efforts in applying AI to drug discovery, which has become practical recently, and consider potential future developments.