http://wiki.docking.org/index.php?action=history&feed=atom&title=Metabolite_clustering 2026-04-10T15:19:32Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=Metabolite_clustering&diff=8762&oldid=prev 2015-06-20T19:21:36Z

<p>asdf</p> <p><b>New page</b></p><div>To cluster metabolites:<br /> <br /> <br /> * for each metabolite<br /> * compute number of similar metabolites<br /> * rank from most to fewest neighbors<br /> * for each ranked metabolite, take all its relatives out of the list<br /> * continue until there are no metabolites left.<br /> * you now have core metabolites representing architypes, together with their neighbors<br /> <br /> * variant: modify the similiarity metric (default 0.5 dice) <br /> <br /> <br /> [[Category:Ideas]]<br /> [[Category:ZINC15]]</div>

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