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In silico Drug Screening

B-raf protein inhibition

Pharmaceutical activity occurs by a drug molecule interacting with a biomolecule, usually a protein, whereby it either inhibits or enhances its normal function. In the quest for new pharmaceuticals, HPC has proven useful by scoring drug molecules taken from a database targeted against a known protein to see how well the two “fit” together on a computer.

Literally millions of potential drug compounds can be screened in this way, greatly reducing the actual number of chemicals to be synthesized in the development of lead pharmaceutical compounds.

VPAC supports academic and commercial in silico drug screening software on its hardware platform, allowing researchers to speed up the drug discovery towards targets of interest.

Contact

For further information regarding VPAC's in silico drug screening services and software packages, please contact lifesciences@vpac.org or phone +61 3 9925 4645.

Featured Media

Selected case studies. See all 3 case studies for Life Sciences.

  • Aprenavir binding site showing water interactions
    Modelling HIV Protease Mutations

    High performance computing was used to investigate the effects of resistance mutations within a crucial enzyme of Human Immunodeficiency Virus (HIV) towards a range of antiviral drugs.

  • Cadherin WT and Mutant Models
    Cadherin Modelling

    Cadherins are a class of calcium dependent molecules which are responsible for adhesion between cells.

  • HIV reverse transcriptase
    Modelling HIV Reverse Transcriptase

    High performance computing was used to investigate the effects of resistance mutations within a crucial enzyme of Human Immunodeficiency Virus (HIV) towards the antiviral drug Nevirapine.