Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing with Prime MM-GBSA. Build a MLR model for trying to predict the Glide score. Generate the ligand Interaction Diagrams for some poses.
[Requires: LigPrep, Glide, Prime]
Workflow
Docking and Scoring
Used extensions & nodes
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KNIME AG, Zurich, Switzerland
Version 3.7.1
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KNIME AG, Zurich, Switzerland
Version 4.7.0
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KNIME AG, Zurich, Switzerland
Version 4.7.0
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KNIME AG, Zurich, Switzerland
Version 4.7.1
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NIBR
Version 4.7.0
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Schrödinger
Versions 19.4.7, 24.2.44
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