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Thread: Supercomputers screen drugs for unexpected protein interactions. |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
This seems like an experiment worth repeating and expanding. I would love to see it done on WCG.
Supercomputers link proteins to drug side effects http://feeds.sciencedaily.com/~r/sciencedaily...vbrGUMUY/141020212924.htm 409 off-target proteins were fed into a Livermore HPC software known as VinaLC along with 906 FDA-approved drug compounds. VinaLC used a molecular docking matrix that bound the drugs to the proteins. A score was given to each combination to assess whether effective binding occurred. |
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