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Former Member
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virtual screening software

I would like to know if WCG has considered using a software other than AutoDock for future virtual screening projects. For example, the THINK software runs jobs containing 100 molecules and 100 derivatives.

http://www.treweren.com/
http://www.treweren.com/manuals/thinkusr-frameset.htm
[Dec 25, 2005 1:14:10 AM]   Link   Report threatening or abusive post: please login first  Go to top 
Alther
Former World Community Grid Tech
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Re: virtual screening software

We use the software specified by the organization whose work we are going to run on the grid. It's up to them. Typically the software is developed either in a university (Rosetta) or by the organization themselves (AutoDock). They're going to use whatever meets their scientific needs.

Interestingly enough, while Rosetta and AutoDock are certainly well known programs within their respecitve research circles, the vast exposure that World Community Grid gave these programs is far larger than they ever imagined. This has spurred development for both of the programs to make them better and more efficient. For example, the upcoming "Human Proteome Folding 2" project will use the next generation of Rosetta. Many of the changes and improvements to the software come directly as a result of running on World Community Grid.

So, not only are we doing decades of science in mere months, we are helping improve and tune these scientific programs to make the next generation of analysis even better, whether run on World Community Grid or not. So you see, World Community Grid's impact runs much deeper than just data being crunched.
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Rick Alther
Former World Community Grid Developer
[Dec 25, 2005 9:07:40 AM]   Link   Report threatening or abusive post: please login first  Go to top 
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Re: virtual screening software

THINK was used by grid.org in an early cancer phase before they ran some with Ligandfit.

Each project may have an ever increasing number of possibilities of programs to use ... including THINK.

We have only had Autodock running for the Aids project. If the science is good, the send/receive datasets are really tiny, compared to Rosetta.
You can send stuff in quickly and get back to crunching.
[Dec 25, 2005 9:23:23 PM]   Link   Report threatening or abusive post: please login first  Go to top 
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