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Pharmacelera_​VS_​ChEMBL_​Search

Workflow

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

Download

Get this workflow from the following link: Download

Nodes

Pharmacelera_​VS_​ChEMBL_​Search consists of the following 41 nodes(s):

Plugins

Pharmacelera_​VS_​ChEMBL_​Search contains nodes provided by the following 8 plugin(s):