2013 Press Releases
Scientist helps find needle in the haystack
How do you find a needle in a haystack? It helps if a computer programme can reduce the size of the haystack.
So with HRB-funding, Dr Noel O’Boyle, School of Pharmacy UCC has developed software to aid the search for potential new drug compounds by computing the chemical behaviours of a compound and filtering out the ones that won’t work. Dr O’Boyle’s research is one of six UCC projects featured in the Health Research Board (HRB) report Picture of Health 2013 published today.
“The key issue for structure-based design is the lock and key, where you are trying to fit the molecule into the protein to find drugs that could work,” explains Dr O’Boyle, who carried out his research as a Post-Doctoral Researcher at the School of Pharmacy in UCC. “But every potential drug can adopt a large number of shapes, and some will fit in to the ‘lock’ and some won’t. So the key is to generate all the possible shapes you can have and see what shape fits in.” The software that Dr O’Boyle developed can analyse a potentially interesting compound and generate up to one million different shapes it can take, to check whether it will be a good ‘fit’ for the target of interest.
“You would filter beforehand to find molecules which are drug-like, which means having certain characteristics of a molecule, then this software would find the shapes of those particular molecules that are a good fit,” says Dr O’Boyle. “At that point you would go and do the experiments in the lab with these compounds, but using the software beforehand increases the chance of finding the needle in a haystack.” “The software developed at UCC will soon be integrated into other programs that are widely used in drug discovery,” explains Dr O’Boyle. “It should give researchers a better insight into how molecules are going to behave or interact,” he says.
The other UCC projects featured in the HRB report include research by Dr Deirdre Murray, Professor Geraldine Boylan, Dr Pauline Frizelle, Professor Noel Caplice, Dr Stig Hellebust and Dr Zubair Kabir.
The full HRB report on Picture of Health 2013 may be viewed at http://www.hrb.ie/publications/hrb-publication/publications//628/
The UCC contributions are on pages 15, 21, 28, 33, 45 and 46