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Stratagems for Effective Function Evaluation in Computational Chemistry

Technological advances such as X-ray diffraction, nuclear magnetic esonance imaging, and high-performance graphical computing have made possible the modelling of molecular behaviour. The range of applications for such modelling tools is vast, and includes pharmaceutical drug design and screening.  Their relevance extends at least to the biochemical, medical, and physical sciences. An important area for research has been that of molecular interactions.  Given two molecular structures it should be possible to predict the relative effects they have on each other in some quantifiable way.  Over the past three years we have been working with InhibOx Ltd on using genetic algorithms to generate relative positions of two molecules and evaluating how well these match. Other computing techniques are also being tested, separately at first and later in concert.

Currently, before a new drug is ready to be offered to patients it can take 15 years of research and development.  Much of this is spent testing compounds in laboratories. This project's results could be used directly in the pharmaceutical industry, through replacing some of the current experimental processes with virtual screening tools. This would speed up considerably the drug discovery process, with both a large potential worth to patients and to the pharmaceutical companies


Selected Publications

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Stratagems for Effective Function Evaluation in Computational Chemistry

G.S. Skone

PhD Thesis 2010.

Knowing When To Give Up: Early−Rejection Stratagems in High−Throughput Virtual Screening

Gwyn Skone‚ Irina Voiculescu and Stephen Cameron

In Journal of Computer−Aided Molecular Design. Vol. 23. Pages 715−724. 2009.

Basic Strategies for Molecular Docking with Scoring Functions

Gwyn Skone‚ Stephen Cameron and Irina Voiculescu

In German Conference on Bioinformatics. September, 2008.



1st October 2005 to 31st March 2009

Principal Investigator