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World Community Grid Forums
Category: Completed Research
Forum: FightAIDS@Home
Thread: Evaluation of non-binding? |
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Thread Status: Active Total posts in this thread: 2
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steffen_moeller
Cruncher Joined: Dec 3, 2005 Post Count: 44 Status: Offline |
Hello,
I presume that data to do such an evaluation is not yet available, though I would be interested if you are considering to evaluate the most successful inhibitors in silico also with respect to its binding to molecules it should not bind to. The mitochondrial toxitiy is a problem with todays inhibitor (http://www.hivmedicine.com/textbook/mitotox.htm) and if one could run the candidates on the polymerase gamma, thus determining a lower affinity to that good enzyme, you might rank another candidate-inhibitor a bit higher. Best regards and congratulations to the project's success SM |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Evaluation of non-binding.
Stephen you make a good point, and one that may ultimately show the real value of these massive computational environments. The idea of docking against very large libraries of proteins to determine specificity is one that has been discussed a lot, but requires huge computational resources, as well as large databases of reliable models representing the protein targets. In a way, our dockings against a large panel of mutant proteases is a demonstration of the approach. As far as the FightAIDS@Home effort is concerned we may take such an approach at a later stage of this project, when promising candidates are identified. Thanks for your thoughtful comments and support of our work. Art Olson |
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