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Thread Status: Active Total posts in this thread: 5
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Analysis of HIV Wild-Type and Mutant Structur... Diverse Ligand Libraries
Max W. Chang, William Lindstrom, Arthur J. Olson, and Richard K. Belew J. Chem. Inf. Model.; 2007; 47(3) pp 1258 - 1262; (Article) DOI: 10.1021/ci700044s Abstract: The FightAIDS@Home distributed computing project uses AutoDock for an initial virtual screen of HIV protease structures against a broad range of 1771 ligands including both known protease inhibitors and a diverse library of other ligands. The volume of results allows novel large-scale analyses of binding energy "profiles" for HIV structures. Beyond identifying potential lead compounds, these characterizations provide methods for choosing representative wild-type and mutant protein structures from the larger set. From the binding energy profiles of the PDB structures, a principal component analysis based analysis identifies seven "spanning" proteases. A complementary analysis finds that the wild-type protease structure 2BPZ best captures the central tendency of the protease set. Using a comparison of known protease inhibitors against the diverse ligand set yields an AutoDock binding energy "significance" threshold of -7.0 kcal/mol between significant, strongly binding ligands and other weak/nonspecific binding energies. This threshold captures nearly 98% of known inhibitor interactions while rejecting more than 95% of suspected noninhibitor interactions. These methods should be of general use in virtual screening projects and will be used to improve further FightAIDS@Home experiments. |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
It doesn't look like there is any discussion of candidate drug molecules yet. The paper seems pretty focussed on methodology.
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RKN_frost
Advanced Cruncher Joined: May 28, 2005 Post Count: 73 Status: Offline |
I think with FAAH still running and Phase III upcoming, it's too early to already expect information on promising candidate molecules
---------------------------------------- Maybe in the next paper ![]() ![]() |
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Sekerob
Ace Cruncher Joined: Jul 24, 2005 Post Count: 20043 Status: Offline |
There are posts by mgl1 (Art Olson) that are must reads. 1 of them mentions that they identified 40 compounds which were ordered from the NCI, who keep a library at a known quality level: http://www.worldcommunitygrid.org/forums/wcg/viewthread?thread=8667#70223
----------------------------------------All Art Olson's posts: http://www.worldcommunitygrid.org/forums/wcg/...1&forum=0&rows=20 Also look for posts my mgl_lindy http://www.worldcommunitygrid.org/forums/wcg/...y&forum=0&rows=20 (some will appear in the same threads as mgl1)
WCG
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
nice...
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