sfan 发表于 2003-12-30 00:00:00


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.

sfan 发表于 2003-12-30 00:00:00


sfan 发表于 2003-12-30 00:00:00


Snake_SH 发表于 2003-12-30 00:00:00

What is a hit

A hit is a ligand/protein reaction that is above a predefined threshold value. This is what the LigandFit application is doing and the more hits a ligand has the better its chances are of being useful in finding new cancer/smallpox drugs. Due to the number ligand variations (poses) created, a high number of hits are expected. As a result a limit is imposed on the number of hits shown in the top right corner. This limit is dependant on the protein involved and is currently 5 or 8. This is to reduce the size of the result file that has to be sent back to UD. A ligand with no hits is also good, as it eliminates it from further study. Cancer phase 2 is refining the hit molecules found in cancer phase (with the THINK client) so we expect a high number of hits to be produced. The smallpox project may produce equally high hit counts.

READ ME -=- How LigandFit Processes a Work Unit (WU)

phase 2就是用新的算法对phase 1的hits再做筛选,减少无用hits。
至于以后的任务,没提到会不会有phase 3,只是说“added two new protein targets to keep active the wonderfully powerful system which the generosity of participants provides.”

如果phase 2结束后没有后续项目,我希望intel,ibm等公司能继续为其他类似项目提供赞助。

水鬼 发表于 2003-12-30 00:00:00

嗯。我也是全力算 FAH,或者再找一个 windows 下的,要稳定的。

EVANGLEION 发表于 2003-12-30 00:00:00

要是癌症的项目结束了 就不玩UD了 玩其他的

julian 发表于 2003-12-31 00:00:00


水鬼 发表于 2004-1-1 00:00:00


和平 发表于 2004-1-2 00:00:00


S-Vampire 发表于 2004-1-19 00:00:00


gongmao1_2000 发表于 2005-8-31 18:10:18


yehehua 发表于 2005-8-31 23:35:37

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查看完整版本: UD癌症项目的PhaseII要结束了