Abstract：
:Docking into multiple receptor conformations ("ensemble docking") has been proposed, and employed, in the hope that it may account for receptor flexibility in virtual screening and thus provide higher enrichments than docking into single rigid receptor structures. The statistical analyses presented in this paper provide quantitative evidence that in some cases docking into a crystallographically derived conformational ensemble does indeed yield better enrichment than docking into any of the individual members of the ensemble. However, these "successful" ensembles account for only a minority of those examined and it would not have been possible to prospectively predict their identity using only protein structural information. A more frequently observed outcome is that the ensemble enrichment is higher than the mean of the enrichments provided by its individual members. An additional and promising finding is that, if a set of known active compounds is available, an approach based on induced-fit docking appears to be a reliable way to construct ensembles which provide relatively high enrichments.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Craig IR,Essex JW,Spiegel Kdoi
10.1021/ci900407csubject
Has Abstractpub_date
2010-04-26 00:00:00pages
511-24issue
4eissn
1549-9596issn
1549-960Xjournal_volume
50pub_type
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