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Interaction Fingerprint Retriever

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

KNIME node to retrieve the interaction fingerprint of specific kinase-ligand complexes from KLIFS. This node allows a user to retrieve the interaction fingerprint (IFP) from KLIFS for chemoinformatics analysis. The fingerprint has been corrected for gaps/missing residues within the KLIFS pocket thereby enabling all-against-all comparisons. This functionality allows users, for example, to perform their own interaction pattern similarity analysis, to search for specific interaction patterns, to utilize the interaction patterns in predictive models, and to compare in-house calculated interaction patterns (e.g. from docking studies) to all interaction patterns within KLIFS.

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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Data stream with Structure IDs

Output Ports

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Protein-ligand interaction fingerprints for each protein-ligand complex

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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