2017.10.12
Discovering potential therapeutic protein inhibitors for Chagas disease through computational drug discovery and in vitro enzyme assays
Scientists at Tokyo Tech, Nagasaki University have identified four potential protein inhibitors and unlocked drug discovery strategies for the treatment of Chagas disease by using advanced three-dimensional computer simulation by supercomputer TSUBAME in combination with in vitro experiments and X-ray crystallography. Through this “smart drug discovery” in which IT drug discovery and biochemical experiments cooperate, they identified hit compounds for target protein with a hit rate of 20 times or more than conventional High Throughput Screening (HTS) methods.
