Innovative ways to fight viruses

    Expert system simplifies the search for antiviral drugs

    Emden, Germany (May. 10, 2006) – PharmaInformatic, a German drug discovery company launched today MolScore-Antivirals, an expert system to accelerate the development of new drugs against different types of viruses.

    The expert system is capable of finding suitable antiviral agents out of millions of substances, which then can be further developed into drugs. The technology significantly reduces time and costs in the development of new antiviral drugs.

Model of deactivated HIV-protease, an essential enzyme of HIV.
The antiviral drug (yellow sphere) placed in the free space of the protease(yellow grid) inhibits the enzyme and blocks the replication of the virus (details).

    MolScore-Antivirals uses different strategies of computer-aided drug design, and models how drugs can interfere with life cycle of viruses and so stop their dissemination.

    Viruses have specific metabolic pathways. If a substance inhibits one of these pathways, a new drug candidate is found.

Model of deactivated neuraminidase, an essential enzyme of influenza-viruses (“flu”).
The antiviral drug Oseltamivir (Tamiflu®, yellow sphere) placed in the free space of the neuraminidase (yellow grid) inhibits the enzyme and blocks the replication of the virus(details).

    The expert system combines different models of viruses, so neuraminidase inhibitors for influenza viruses (flu) are detected as well as reverse transcriptase inhibitors for retro-viruses (HIV). Similarities, structural patterns and classifying rules of antiviral drug classes have been integrated into the expert system.

    An evaluation of the quality of the expert system has shown that up to 77% of costs can be saved though focusing on suitable substances (details).

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