Pharmacelera_VS_ChEMBL_Search

Workflow

Pharmacelera_VS_ChEMBL_Search

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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.

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License (CC-BY-4.0)

Pharmacelera_VS_ChEMBL_Search

Used extensions & nodes

KNIME Base Chemistry Types & Nodes Trusted extension

KNIME Core Trusted extension

KNIME JSON-Processing Trusted extension

KNIME Quick Forms Trusted extension

KNIME REST Client Extension Trusted extension

Pharmacelera Extensions Trusted extension

RDKit KNIME integration Trusted extension

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Discussion

KNIME Base Chemistry Types & Nodes

KNIME Core

KNIME JSON-Processing

KNIME Quick Forms

KNIME REST Client Extension

Pharmacelera Extensions

RDKit KNIME integration