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- Aug 20, 2000
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Okay. Thanks for the instructions and replies. I'm going to modify the profile.
November 16, 2004
The project continues to be an extraordinary success with the milestone of three million PCs being involved likely to be achieved early in 2005. The initial project screened 3.5 billion drug-like molecules against 12 cancer targets, and since that time two more have been added.
That initial phase produced a vast number of hits, far more indeed than could be synthesized and tested. In order to make progress, Phase 2 of the project took those hit molecules and treated them with the more sophisticated LigandFit software from the Accelrys company. The screensaver was used to run calculations using LigandFit whereby the binding energy between the small drug-like molecule and the protein target is calculated. The more tightly the molecule binds to the target, the more useful it is likely to prove as a drug (since tight binding goes hand in hand with a low dose and lower likelihood of side effects).
Even after this stage we have a large number of hits, and these have had to be brought to a more tractable number by manual consideration of individual molecules.
We have taken one particular target, the phosphatase, and prepared a list of some 400 compounds which the Inhibox company (set up to exploit the results and in large part owned by the NFCR and the University of Oxford) has purchased and had synthesized. Those compounds have now been commercially screened in the laboratory and between 2-4% of them do show activity. This percentage of genuine hits is very encouraging since the pharmaceutical industry might typically expect rather less than 0.1% of hits to emerge from in silico screening. With that particular series of compounds the next step is to persuade pharmaceutical or biotechnology companies to take up these experimentally verified hits and to test them further.
This process has taken longer than we hoped and we are conscious that we have a lot of data that could be used by other people. We are contemplating ways in which we might pass on this data without damaging potential patent protection, without which no company would ever invest the funds required for the extensive biological testing.
Still no Mac version?PS Nystrom said:Count me in as another Mac user who would jump at the chance to offer my computer.
Thank you,
Pieter