Computers help chemists fight emerging ...( BOSTON Aug. 19 2007 Computer analys...),Health

BOSTON, Aug. 19, 2007 Computer analysis of existing drugs may be key to fighting new infectious agents and antibiotic-resistant pathogens like deadly tuberculosis strains and staph superbugs. Researchers in Canada say the use of such emergency discovery technology could save time, money and lives during a sudden outbreak or a bioterrorism attack. They reported here today at the 234th national meeting of the American Chemical Society.

Drug repurposing or reprofiling is not new: Pharmaceutical companies have been seeking new uses of old drugs to extend patent protections and whenever new, off-label uses of the drugs are found. But reprofiling to deliberately develop emergency drugs is a new concept, made possible by advances in chemoinformatics, a new field that merges chemistry with computer science, according to study presenter Artem Cherkasov, Ph.D., of the University of British Columbia in Vancouver, Canada.

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, says Cherkasov, a chemist with a background in computer-aided drug design and infectious disease. Finding an already existing, well-studied therapeutic agent that will kill an emerging bug might provide a rapid, first line of defense response option.

Under the new computer-aided system, the researchers plan to first identify vulnerable cellular components of a pathogen using proteomics, or the study of proteins and their interactions. They will enter these key structures into the computer and, using elements of modern Artificial Intelligence, will identify drugs that have the highest potential for activity against the target and for antimicrobial activity, says Cherkasov. Those compounds with the highest ranking can then be quickly tested in the laboratory against the pathogen and eventually used to treat
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