Workflow for Structure-based Virtual Screening calibration
There are two main parts
1) decoy generation
2) docking evaluation using ROC curves and RMSD calculations
[Requires : RDKit, ChemAxon, Gold, MOE]
Workflow
Evotec_StructureBasedVirtualScreening_Calibration
Used extensions & nodes
Created with KNIME Analytics Platform version 4.2.4
BioSolveIT GmbH
Version 2.17.1
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Infocom Corporation
Version 4.0.0
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Erlwood
Version 4.0.0
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EPAM Systems, Inc.
Version 2.0.0
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KNIME AG, Zurich, Switzerland
Version 4.2.1
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KNIME AG, Zurich, Switzerland
Version 4.2.0
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KNIME AG, Zurich, Switzerland
Version 4.2.1
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KNIME AG, Zurich, Switzerland
Version 4.2.0
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KNIME AG, Zurich, Switzerland
Version 4.2.2
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Chemical Computing Group ULC.
Version 2.4.2
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NIBR
Version 4.2.0
Version 1.1.0
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