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World Community Grid Forums
Category: Completed Research
Forum: FightAIDS@Home
Thread: Best energy |
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Thread Status: Active Total posts in this thread: 3
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
I checked the result log of my most recent faah wu (no, I don't do it every time!
 ) and found a best energy figure of -9.69. I understand -7.0 kcal/mol or lower is considered significant. Feels like I won a small lottery prize. Or perhaps not? |
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Sekerob
Ace Cruncher Joined: Jul 24, 2005 Post Count: 20043 Status: Offline |
The -7.0 kcal/mol has indeed particular significance, but the scientists are not only interested in those better, but also those with other energies, if only to be sure they are, based on present knowledge, not viable candidates.
----------------------------------------Analogy: Oil companies are re-analysing seismic data collected 30/40 years ago. Many curves and responses not understood then but recorded, are understood now and have revealed many overlooked carbo-hydrogen deposits (black gold). Some murmured to cut the analysis short if targets are not reached but what if that  comes on?As for lottery, often i saw energies far below -10, but not aware of present series. The lottery chances might thus be 1 in a million or more.
WCG
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mgl_ALPerryman
FightAIDS@Home, GO Fight Against Malaria and OpenZika Scientist USA Joined: Aug 25, 2007 Post Count: 283 Status: Offline Project Badges: 
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Hi beccaria,
A score of -9.69 is something that deserves attention. It might be a good hit, but it depends on the score per heavy atom of the ligand, too. (The "heavy atoms" are the non-hydrogen atoms.) And it depends on the particular structure of the potential hit (i.e., whether it is something that I can extend and decorate well). As a reference, the current FDA-approved HIV protease inhibitors tend to have a score of -14 or -15. Thanks for your help, Dr. Alex Perryman I checked the result log of my most recent faah wu (no, I don't do it every time! ) and found a best energy figure of -9.69. I understand -7.0 kcal/mol or lower is considered significant. Feels like I won a small lottery prize. Or perhaps not? |
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