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3D QSAR (MOE Extensions)

Example Workflow demonstrating how to run a
ComFA like QSAR Model in KNIME using the
MOE Extensions

See documentation of MOE Extensions for KNIME for details.The documentaion is available for download at https://svl.chemcomp.com.The MOE Extensions for KNIME are available from the KNIME Partner Update Site, The SVL based nodes are available from the SVL Exchange at https://svl.chemcomp.com.For questions contact CCG Support support@chemcomp.com Spacing: 2 angstroemMargin: 4.5 angstroem>0.15PLS ModelView Results90%90%AM1-BCCchargesAM1-BCCchargesTraining SetTest Set MISSING 3DGrid Generator Low Variance Filter Linear RegressionLearner ReferenceColumn Filter RegressionPredictor InteractiveTable (local) PCA Compute PCA Apply PCA Apply Linear Correlation Split CollectionColumns MISSING 3D Csp3+Grid Probe MISSING 3D Csp3+Grid Probe Split CollectionColumns MISSING Read MDB MISSING Read MDB See documentation of MOE Extensions for KNIME for details.The documentaion is available for download at https://svl.chemcomp.com.The MOE Extensions for KNIME are available from the KNIME Partner Update Site, The SVL based nodes are available from the SVL Exchange at https://svl.chemcomp.com.For questions contact CCG Support support@chemcomp.com Spacing: 2 angstroemMargin: 4.5 angstroem>0.15PLS ModelView Results90%90%AM1-BCCchargesAM1-BCCchargesTraining SetTest Set MISSING 3DGrid Generator Low Variance Filter Linear RegressionLearner ReferenceColumn Filter RegressionPredictor InteractiveTable (local) PCA Compute PCA Apply PCA Apply Linear Correlation Split CollectionColumns MISSING 3D Csp3+Grid Probe MISSING 3D Csp3+Grid Probe Split CollectionColumns MISSING Read MDB MISSING Read MDB

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: Guido
Created at: 2019-08-12
On NodePit since: 2024-12-08
Last update: 2026-01-22
Created with KNIME version: v4.5.2
Tags: 3D-QSARQSARMOECheminformatics

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