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Pharmacelera_​VS_​ChEMBL_​Search

Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Database.

- To run the workflow fill each option of the Settings node, optionally is possible to perform a customized Virtual Screening changing the parameters on the Ligand Preparation and Virtual Screening nodes.

Settings Parametrization Virtual Screening ChEMBL Search Output files Pharmacelera Knime WorkFlow: Pharmacelera_VS_ChEMBL_SearchWorkflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBLDatabase.- To run the workflow fill each option of the Settings node, optionally is possible to perform a customized Virtual Screeningchanging the parameters on the Ligand Preparation and Virtual Screening nodes. sdf rankingReferenceParametrizationLibraryParametrizationranking SDF Writer Ligand Preparation Ligand Preparation CSV Writer ChEMBL_Search Settings Virtual Screening Settings Parametrization Virtual Screening ChEMBL Search Output files Pharmacelera Knime WorkFlow: Pharmacelera_VS_ChEMBL_SearchWorkflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBLDatabase.- To run the workflow fill each option of the Settings node, optionally is possible to perform a customized Virtual Screeningchanging the parameters on the Ligand Preparation and Virtual Screening nodes. sdf rankingReferenceParametrizationLibraryParametrizationranking SDF Writer Ligand Preparation Ligand Preparation CSV Writer ChEMBL_Search Settings 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: adeplano
Created at: 2019-10-08
On NodePit since: 2020-04-09
Last update: 2024-11-21
Created with KNIME version: v4.1.2

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