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PharmScreen - 3D vs 2D virtual screening

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.
3D Molecular Field Screening (PharmScreen) 2D Fingerprint Screening (RDKit) LibraryReferenceLibraryReferenceMorgan FPMorgan FPLibraryReference SDF Reader SDF Reader RDKit To Molecule RDKit To Molecule RDKit Fingerprint RDKit Fingerprint FingerprintSimilarity 3D vs 2D Data Manipulation Library Preparation Library Preparation Virtual Screening 3D Molecular Field Screening (PharmScreen) 2D Fingerprint Screening (RDKit) LibraryReferenceLibraryReferenceMorgan FPMorgan FPLibraryReference SDF Reader SDF Reader RDKit To Molecule RDKit To Molecule RDKit Fingerprint RDKit Fingerprint FingerprintSimilarity 3D vs 2D Data Manipulation Library Preparation Library Preparation Virtual Screening

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

Download Workflow
Created by: fmartin
Created at: 2024-02-12
On NodePit since: 2024-02-29
Last update: 2024-05-01
Created with KNIME version: v5.2.1
Tags: pharmscreenrdkitfingerprintsvirtual screening

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