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Computing a Cure
Scientists are building digital libraries of drug data to  ght potential outbreaks.
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Illustration by Pietari Posti
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-fi rst century computing
is helping them in that quest.
Cheminformatics is the process of cre-
ating molecular models and archiving
research on drugs. Scientists are compiling
a library from that data to serve as a start-
ing point in fi ghting 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 network—and connected to two
remote labs—to 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 Cherka-
sov is using a similar process—which he
calls chemoinformatics, with an additional
o—and 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 com-
pletely new drug from the ground up, as
the corresponding toxicological studies
and regulatory investigations will take
years to complete properly,” Cher kasov
says.
The promise of these technologies is
that they will soon be able to create new
drugs or fi nd new uses for existing ones to
save many more lives.—John Brandon
NOVEMBER 6, 2007 PC MAGAZINE 17
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