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Ligands Overview Retriever

KNIME 3D-e-Chem Contributions version 1.1.2.v201907021300 by 3D-e-Chem

KNIME node to retrieve a list of all co-crystallized ligands (optionally for a given set of kinase IDs) from KLIFS. This node provides a list of ligand IDs, three-letter PDB-codes, Names, molecular structures (SMILES), InChIKeys, and (if available) a ChEMBL ID for all ligands from kinase-ligand complexes within KLIFS. The node can optionally be restricted to ligands that are in complex with specific kinases based on a list of kinase IDs. This node can, for example, be used to perform chemical similarity analyses of kinase inhibitors or substructure searches to subsequently retrieve kinase structures with the matching ligands using the Structures Overview Retriever node.

Options

Advanced Options

Base path
Url to use as base path for KLIFS webservice
Timeout
Timeout in seconds to wait for KLIFS webservice response

Input Ports

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Optional input table with kinase IDs

Output Ports

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List of co-crystallized ligands and related information

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install KLIFS KNIME nodes from the following update site:

KNIME 4.3

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Developers

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