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World Community Grid Forums
Category: Completed Research
Forum: FightAIDS@Home
Thread: Compounds per WU? |
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Thread Status: Active Total posts in this thread: 4
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we45dfa35gh3476
Advanced Cruncher Joined: Apr 19, 2006 Post Count: 57 Status: Offline |
I apologize if this has been answered before, but I could not find a clear answer in previous threads. Does anyone know (approx.) how many compounds are screened in each work unit? Does each work unit screen X number of compounds against 1 certain strain of HIV (in this phase at least)?
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
If I recall correctly, each work unit represents one compound/HIV strain pairing.
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we45dfa35gh3476
Advanced Cruncher Joined: Apr 19, 2006 Post Count: 57 Status: Offline |
Wow - it takes that many hours (I'm on 7 hours, 40 mins, at 87%) to dock 1 compound to 1 strain? I guess it takes so long because of all of the variations certain parts of HIV can "bend"?
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
I guess it takes so long because of all of the variations certain parts of HIV can "bend"? Right. AutoDock version 4 uses 'flexible side-chains'. So the molecules are wiggling about (letting the atoms move through various degrees of freedom). The algorithm must be pretty smart to cover the whole space without getting lost in all the combinatorial possibilities. But don't ask me how they do it, ask the scientists at TSRI.  Lawrence |
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