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Lowest energy or Largest Cluster? How to evaluate docking results

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Researchers in our laboratory have had good luck using both of these metrics in virtual screening, but we have not yet done a comprehensive study to show the effectiveness of one over the other. Our best results have been obtained by using one of these metrics and combining it with a biological metric, such as the proximity to a group on the receptor which is known to be important in the interaction (if this type of information is known). See Expert Opinion in Drug Discovery (2010) 5, 597-607 for a description of metrics that have been effective.

by Sargis Dallakyan last modified 2012-11-27 11:47
Contributors: Stefano Forli

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