An overview (predictions together with ligand 2D structures) of a set of single edge FEP calculations is given, as well as analysis details (including error and conversion checks). This allows results to be labelled, triaged, filtered and additional data to be merged.
Workflow
FEP+ result analysis
Used extensions & nodes
Created with KNIME Analytics Platform version 5.2.1 Note: Not all extensions may be displayed.
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KNIME AG, Zurich, Switzerland
Version 5.2.1
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KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME AG, Zurich, Switzerland
Version 5.2.0
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KNIME AG, Zurich, Switzerland
Version 5.2.1
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KNIME AG, Zurich, Switzerland
Version 4.1.0
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Schrödinger
Versions 19.4.7, 20.1.13, 24.2.101
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