In the last ten years the pharmaceutical industry has found it more difficult to search for new drugs and has faced high development costs. One reason for this situation is that drugs that are easy to make have already been developed, and those that are under development are more difficult to produce. Drugs generally work by bonding to disease-causing proteins, thereby regulating deactivating the problem proteins. The large number of experiments required to search for molecules that bind only with the target protein, and to alter optimize the molecules so that they cause fewer side-effects are costly in terms of time and money. With the post-K computer we will be able to conduct simulations replacing the experiments, thereby lowering the development costs. This innovative method of drug development is expected to reform the pharmaceutical industry and lead to the development of highly efficient new drugs with few side effects.

• Sub-issue A: MD advancement and algorithms for the post-K
• Sub-issue B: Computational techniques for next generation drug discovery
• Sub-issue C: Drug discovery integration system