Date Published: 1 March 2007

Search for new drugs ‘speeded up' by computational technique

New drugs could be discovered much faster thanks to a screening process developed by scientists at the University of Oxford. The process is over 1500 times faster than current techniques. It works by searching a database of molecules for those with a similar shape to known drugs; as molecules with similar shapes are likely to have similar properties. The new method could bring huge benefits for the pharmaceutical industry and have many other uses including creating a new breed of Internet search engine.

Virtual screening, using computational instead of biological techniques to find new drugs, has only become possible in the last decade with the arrival of cheaper, more powerful computers. Most existing techniques miss similarly shaped molecules and are slowed down by the need to ‘line up’ (superpose) molecules before they can be compared. The new method gets round these problems by comparing the relative position of a molecule’s atoms – rather like comparing the relative position of a person’s features to identify their face – which works regardless of how the molecules are orientated.

" This new method enables us to find potentially useful molecules in a few hours rather than the years it would take using conventional methods," said Dr Pedro Ballester of Oxford’s Department of Chemistry who led the research with Professor Graham Richards.

" The technique could be adapted to many other applications, including designing Internet search engines for three-dimensional objects and comparing macromolecules such as proteins. ‘The last decade has seen an explosion in the amount of scientific data people can search and compare," commented Dr Ballester,
" we believe that this will make ultrafast pattern recognition techniques such as ours not just useful but essential."


Source: Oxford University (Press Release).

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