期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 50, 期 4, 页码 511-524出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci900407c
关键词
-
类别
资金
- Education Office of the Novartis Institutes for Biomedical Research
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据