Prof. Yutaka Akiyama School of Computing	Associate Prof. Masahito Ohue School of Computing

There are two technical issues with the development of peptide drugs, which have been gaining attention, namely, ensuring sufficient permeability to human cell membranes, and ensuring bioavailability adequate for target diseases. MIDL is working to combine large-scale molecular dynamics simulation and machine learning using the TSUBAME 3.0 AI supercomputer to rapidly predict human cell membrane permeability and bioavailability of peptide drug candidate compounds without actually synthesizing chemical compounds and performing various assays. Using prediction technology, we will navigate the development of peptide drugs starting from the initial stages of development in order to contribute to efficient development of peptide drugs.