Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2
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DOI: 10.1007/s10822-017-0046-1
Abstract: A novel docking challenge has been set by the Drug Design Data Resource (D3R) in order to predict the pose and affinity ranking of a set of Farnesoid X receptor (FXR) agonists, prior to the… read more here.
Keywords: challenge; poses graph; method; graph matching ... See more keywords