This node takes a protein and a reference molecule to define a
binding site. Molecules from the input table are docked with
FlexX into this binding site. Alternatively, if a template
molecule is provided, those molecules are overlayed onto the
template based on the maximum common substructure (MCS) and
scored using the FlexX-scoring function. The solutions with the
best scores are written to the output table. Molecules that cannot
be docked for whatever reason, are written to the error table.
You may also define your docking with the SeeSAR Interactive node. Besides the binding site you will be able to define pharmacophore constraints for your docking results.
FlexX has to be licensed separately, see http://www.biosolveit.de/FlexX/ for more details.
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To use this node in KNIME, install the extension BioSolveIT FlexX for Knime from the below update site following our NodePit Product and Node Installation Guide:
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