Chinese scientists use supercomputer to cut new drug screening time from years to seconds
AI platform that can screen vast library of chemical compounds opens up new frontiers in fight against cancer and infectious diseases
Developers said they expected the system to provide a novel method for identifying lead molecules to treat tumours, neurodegenerative conditions, rare diseases and emerging infectious diseases, as well as possibly speeding up drug research during public health crises.
Called GalaxyVS, the platform is powered by China’s new generation of Tianhe supercomputers, the official Science and Technology Daily reported on Monday.
Its daily throughput in predicting how two or more molecules interact is six orders of magnitude higher – or a million times faster – than the existing world record for supercomputing molecular docking.
The Tsinghua team brought in DrugCLIP, their ultra-fast virtual screening method that was documented in the leading peer-reviewed publication Science in January.