Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations
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DOI: 10.1007/s10822-017-0054-1
Abstract: Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of… read more here.
Keywords: blinded evaluation; energy calculations; evaluation farnesoid; free energy ... See more keywords