This workflow helps you to run a PharmScreen campaign and a fingerprint screening using Morgan fingerprints to compare the results obtained when using 2D and 3D descriptors.
Workflow
PharmScreen - 3D vs 2D virtual screening
Used extensions & nodes
Created with KNIME Analytics Platform version 5.2.1
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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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University Konstanz and EBI
Version 1.5.600
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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 5.2.0
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Pharmacelera S.L.
Version 2023.12.2
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Novartis
Version 4.9.1
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