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News 12th December 2003 We are now nearing completion of Phase II of our in silico screening for anti-cancer drugs. Phase I, where we used the very efficient THINK software and screened a database of 3.5 billion possible drug molecules, produced a very large number of hits: far more than could be synthesized and tested. All of these targets have now been taken through Phase II, with the exception of superoxide dismutase, which proved to be unsuitable for further work.
Our brief excursions into seeking candidate lead compounds to provide protection against anthrax and later smallpox, taught us just how important it is to reduce the list to manageable proportions. In the anthrax case we provided too many unfocussed hits. In the case of smallpox, using the LIGANDFIT software, we produced some 900 hits, with a subset of about 50 of these representing really promising leads. We did this by evaluating several different methods for “ranking” the best hits, and prioritising those compounds that were identified as high-scoring by several methods. These lists were presented to representatives from the United States Department of Defense on 30th September 2003.
Developing methods for selection of the best set of hits for follow-up from the hit list has been the basis of Phase II of the cancer project and is drawing to a conclusion. We are close to having a reasonable number of novel suggestions for synthesis and testing. We envisage that the experimental results will help us to refine and improve these methods. Once this has been achieved we will need to engage industrial partners to perform the necessary and expensive development work, which will follow the discovery of genuine and novel drug candidates.
We have also added two new protein targets to keep active the wonderfully powerful system which the generosity of participants provides. This very week the number of computers that have joined the project has passed 2.5 million: an enormous contribution for which we are eternally grateful.
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