You've seen the killer virus used a hundred times as a doomsday scenario in movies. But outbreaks can happen in real life, and if they do, scientists need to come up with a cure fast. Twenty-first century computing is helping them in that quest.
Cheminformatics is the process of creating molecular models and archiving research on drugs. Scientists are compiling a library from that data to serve as a starting point in fighting illness. In the face of a terrorist attack or newly discovered virus, chemists can tap into the library to develop an antibody or treatment much faster.
"If you wanted to test out a hundred compounds, with cheminformatics there would be about a one-day turnaround," says Dr. Wendy Cornell, the director of Merck's Molecular Systems (MolSys) laboratory. "If you started from scratch, it would take months to synthesize them."
Currently, Merck's drug archive is two million and growing. To perform the drug modeling, the lab team uses a cluster of several PCs, linked by a 1-gigabit-per-second networkand connected to two remote labsto profile new drugs. The system uses shared memory processing to speed throughput. The lab can load up to a 100,000 compounds into a single test.
At the University of British Columbia in Vancouver, Canada, Dr. Artem Cherkasov is using a similar processwhich he calls chemoinformatics, with an additional oand artificial intelligence to map the compound structures of existing drugs with new viruses, looking for similarities.
"In the case of new infectious threats, there might be no time to develop a completely new drug from the ground up, as the corresponding toxicological studies and regulatory investigations will take years to complete properly," Cherkasov says.
The promise of these technologies is that they will soon be able to create new drugs or find new uses for existing ones to save many more lives.