FMO Drug Design Consortium

Drug discovery is one of the most important applications of the fragment molecular orbital (FMO) method. By using the FMO calculation, it is possible to determine the binding properties between a drug candidate compound and a target protein, predict the binding activity, and begin to produce a rational design for the new drug compound. The FMO drug discovery consortium is an industry–academia–government cooperation group, which is conducting various studies with the aim of developing the FMO method as a practical in silico drug discovery technology. In this chapter, we introduce the status of the research conducted by four working groups (WGs) focusing on drug target proteins (the kinase, protease, nuclear receptor, and protein–protein interaction WGs) and two WGs focusing on methodology (one WG responsible for developing drug discovery methods and databases and one collaboration with the molecular dynamics-based KBDD, i.e., K supercomputer-based drug discovery, consortium). We also discuss the current state and challenges of FMO-based drug discovery.