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 Computer Aided Drug Design Steps Forward

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Date posted: 31/03/2008

Researchers in Germany have detailed a notable advance toward designing drugs for serious diseases entirely from within virtual spaces, utilising digitised resources instead of trial and error.

Their study is scheduled for the March 24 issue of ACS? Journal of Chemical Information and Modelling.

In the report, Michael C. Hutter and colleagues note that computer-aided drug design already is an important research tool. The method involves using computers to analyse the chemical structures of potential drugs and pinpoint the most promising candidates.

In the new study, researchers describe a more gradual and efficient system. Their new program uses an initial quick screen for drug-like features followed immediately by a second, more detailed screen to identify additional drug-like features. They applied this new classification scheme to a group of about 5,000 molecules that had previously been screened for drug-like activity.

The new strategy was more efficient at identifying drug-like molecules ?whereby up to 92 percent of the non drugs can be sorted out without losing considerably more drugs in the succeeding steps,? the researchers say.

See the full Story via external site: www.physorg.com



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