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IL Tox Set

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The IL Tox Set node creates pharmacophores for Inte:Ligand toxicity models, ideally suited for activity profiling workflows. A sub-set can be selected in the configuration.
Credentials are required to download the encrypted models from remote IL servers. Please contact sales@inteligand.com for more information on available license terms and to obtain the necessary authentication credentials.

Options

Model Selection

Pharmacophore Selection
Select the models to be included in the output table.

Login

Authentication
Username and password to authenticate with remote Inte:Ligand servers and download encrypted pharmacophore models. Node execution will fail if the given credentials are not valid.

Intermediate Host

Use intermediate Host
If selected, the below settings will be enabled. Usage of an intermediate host allows to tunnel the connection through another host and this way reach otherwise inaccessible servers. This can be necessary if a firewall prohibits your workstation to access the public internet.
IP or hostname
Sets the IP or hostname of the intermediate host that has access to the remote cluster.
SSH Port
Sets the port used for the SSH protocol on the intermediate host.
(Default: 22)
User
This field should be set to your username on the intermediate host.
Identity File
Sets the path to the secret key file used to authenticate with the intermediate host.
Use Password
If selected, a password can be used instead of the secret key file. Please beware that the password has to be stored on this computer. It is therefore recommended to use an identity file.

Output Ports

Icon
Table containing the pharmacophore-model(s)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

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Developers

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