Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an enrichment plot and a ROC curve. Do the same comparisons after post-processing the results with Prime MM-GBSA.
[Requires: Glide, LigPrep, Prime]
Workflow
Validate Docking Parameters
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0
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KNIME AG, Zurich, Switzerland
Versions 3.7.1, 4.1.0
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KNIME AG, Zurich, Switzerland
Version 3.7.0
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Schrödinger
Versions 19.4.7, 20.1.9
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